Ticket #3131: CRO.cif

File CRO.cif, 8.9 KB (added by goddard@…, 5 years ago)

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Line 
1data_CRO
2#
3_chem_comp.id CRO
4_chem_comp.name "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"
5_chem_comp.type "L-PEPTIDE LINKING"
6_chem_comp.pdbx_type ATOMP
7_chem_comp.formula "C15 H17 N3 O5"
8_chem_comp.mon_nstd_parent_comp_id "THR, TYR, GLY"
9_chem_comp.pdbx_synonyms "PEPTIDE DERIVED CHROMOPHORE"
10_chem_comp.pdbx_formal_charge 0
11_chem_comp.pdbx_initial_date 1999-07-08
12_chem_comp.pdbx_modified_date 2015-01-28
13_chem_comp.pdbx_ambiguous_flag N
14_chem_comp.pdbx_release_status REL
15_chem_comp.pdbx_replaced_by ?
16_chem_comp.pdbx_replaces ?
17_chem_comp.formula_weight 319.313
18_chem_comp.one_letter_code TYG
19_chem_comp.three_letter_code CRO
20_chem_comp.pdbx_model_coordinates_details ?
21_chem_comp.pdbx_model_coordinates_missing_flag N
22_chem_comp.pdbx_ideal_coordinates_details Corina
23_chem_comp.pdbx_ideal_coordinates_missing_flag N
24_chem_comp.pdbx_model_coordinates_db_code 1EMA
25_chem_comp.pdbx_subcomponent_list ?
26_chem_comp.pdbx_processing_site RCSB
27#
28loop_
29_chem_comp_atom.comp_id
30_chem_comp_atom.atom_id
31_chem_comp_atom.alt_atom_id
32_chem_comp_atom.type_symbol
33_chem_comp_atom.charge
34_chem_comp_atom.pdbx_align
35_chem_comp_atom.pdbx_aromatic_flag
36_chem_comp_atom.pdbx_leaving_atom_flag
37_chem_comp_atom.pdbx_stereo_config
38_chem_comp_atom.model_Cartn_x
39_chem_comp_atom.model_Cartn_y
40_chem_comp_atom.model_Cartn_z
41_chem_comp_atom.pdbx_model_Cartn_x_ideal
42_chem_comp_atom.pdbx_model_Cartn_y_ideal
43_chem_comp_atom.pdbx_model_Cartn_z_ideal
44_chem_comp_atom.pdbx_component_atom_id
45_chem_comp_atom.pdbx_component_comp_id
46_chem_comp_atom.pdbx_ordinal
47CRO N1 N1 N 0 1 N N N 24.077 27.513 36.610 -0.887 -2.457 -1.671 N1 CRO 1
48CRO CA1 CA1 C 0 1 N N R 25.011 26.478 37.078 -1.796 -1.613 -0.883 CA1 CRO 2
49CRO CB1 CB1 C 0 1 N N R 25.931 26.035 35.930 -2.051 -2.268 0.476 CB1 CRO 3
50CRO CG1 CG1 C 0 1 N N N 25.155 25.422 34.796 -2.569 -3.693 0.267 CG1 CRO 4
51CRO OG1 OG1 O 0 1 N N N 26.679 27.129 35.461 -0.832 -2.309 1.221 OG1 CRO 5
52CRO C1 C1 C 0 1 N N N 25.730 27.106 38.245 -1.171 -0.257 -0.678 C1 CRO 6
53CRO N2 N2 N 0 1 N N N 26.975 27.732 38.216 0.100 -0.054 -0.523 N2 CRO 7
54CRO N3 N3 N 0 1 N N N 25.274 27.124 39.509 -1.871 0.916 -0.637 N3 CRO 8
55CRO C2 C2 C 0 1 N N N 26.043 27.875 40.370 -0.996 1.927 -0.439 C2 CRO 9
56CRO O2 O2 O 0 1 N N N 26.022 27.962 41.566 -1.248 3.115 -0.347 O2 CRO 10
57CRO CA2 CA2 C 0 1 N N N 27.197 28.245 39.512 0.327 1.285 -0.362 CA2 CRO 11
58CRO CA3 CA3 C 0 1 N N N 23.919 26.721 39.842 -3.322 1.054 -0.783 CA3 CRO 12
59CRO C3 C3 C 0 1 N N N 23.745 25.326 40.360 -3.974 0.960 0.572 C3 CRO 13
60CRO O3 O3 O 0 1 N N N 22.885 25.116 41.193 -3.297 0.794 1.559 O3 CRO 14
61CRO CB2 CB2 C 0 1 N N N 28.329 28.822 39.960 1.543 1.904 -0.169 CB2 CRO 15
62CRO CG2 CG2 C 0 1 Y N N 29.437 29.370 39.124 2.757 1.101 -0.008 CG2 CRO 16
63CRO CD1 CD1 C 0 1 Y N N 29.541 29.103 37.742 2.709 -0.290 -0.180 CD1 CRO 17
64CRO CD2 CD2 C 0 1 Y N N 30.487 30.110 39.805 3.973 1.721 0.313 CD2 CRO 18
65CRO CE1 CE1 C 0 1 Y N N 30.707 29.546 37.033 3.850 -1.035 -0.033 CE1 CRO 19
66CRO CE2 CE2 C 0 1 Y N N 31.614 30.563 39.085 5.107 0.964 0.463 CE2 CRO 20
67CRO CZ CZ C 0 1 Y N N 31.718 30.300 37.721 5.054 -0.415 0.285 CZ CRO 21
68CRO OH OH O 0 1 N N N 32.894 30.804 36.971 6.180 -1.158 0.429 OH CRO 22
69CRO OXT OXT O 0 1 N Y N 24.535 24.383 39.849 -5.308 1.060 0.682 OXT CRO 23
70CRO HN11 HN11 H 0 0 N N N 23.484 27.793 37.365 -0.004 -2.576 -1.198 HN11 CRO 24
71CRO H2 HN2 H 0 1 N Y N 24.593 28.304 36.281 -1.311 -3.349 -1.877 H2 CRO 25
72CRO HA1 HA1 H 0 1 N N N 24.445 25.604 37.433 -2.741 -1.501 -1.415 HA1 CRO 26
73CRO HB1 HB1 H 0 1 N N N 26.615 25.270 36.327 -2.793 -1.689 1.026 HB1 CRO 27
74CRO HG11 HG11 H 0 0 N N N 24.572 24.567 35.170 -1.827 -4.272 -0.283 HG11 CRO 28
75CRO HG12 HG12 H 0 0 N N N 24.473 26.173 34.371 -2.750 -4.159 1.235 HG12 CRO 29
76CRO HG13 HG13 H 0 0 N N N 25.853 25.078 34.018 -3.499 -3.661 -0.301 HG13 CRO 30
77CRO HOG1 HOG1 H 0 0 N N N 27.167 27.512 36.181 -0.125 -2.810 0.791 HOG1 CRO 31
78CRO HA31 HA31 H 0 0 N N N 23.544 27.412 40.611 -3.551 2.021 -1.231 HA31 CRO 32
79CRO HA32 HA32 H 0 0 N N N 23.308 26.818 38.932 -3.700 0.258 -1.425 HA32 CRO 33
80CRO HXT HXT H 0 1 N Y N 24.317 23.543 40.236 -5.681 0.994 1.572 HXT CRO 34
81CRO HB2 HB2 H 0 1 N N N 28.446 28.895 41.031 1.600 2.982 -0.138 HB2 CRO 35
82CRO HD1 HD1 H 0 1 N N N 28.754 28.573 37.226 1.775 -0.772 -0.427 HD1 CRO 36
83CRO HD2 HD2 H 0 1 N N N 30.405 30.313 40.862 4.017 2.792 0.442 HD2 CRO 37
84CRO HE1 HE1 H 0 1 N N N 30.824 29.313 35.985 3.816 -2.106 -0.170 HE1 CRO 38
85CRO HE2 HE2 H 0 1 N N N 32.394 31.112 39.591 6.044 1.440 0.710 HE2 CRO 39
86CRO HOH HOH H 0 1 N N N 33.467 31.279 37.561 6.682 -1.274 -0.389 HOH CRO 40
87#
88loop_
89_chem_comp_bond.comp_id
90_chem_comp_bond.atom_id_1
91_chem_comp_bond.atom_id_2
92_chem_comp_bond.value_order
93_chem_comp_bond.pdbx_aromatic_flag
94_chem_comp_bond.pdbx_stereo_config
95_chem_comp_bond.pdbx_ordinal
96CRO CG1 CB1 SING N N 1
97CRO OG1 CB1 SING N N 2
98CRO CB1 CA1 SING N N 3
99CRO N1 CA1 SING N N 4
100CRO OH CZ SING N N 5
101CRO CE1 CZ DOUB Y N 6
102CRO CE1 CD1 SING Y N 7
103CRO CA1 C1 SING N N 8
104CRO CZ CE2 SING Y N 9
105CRO CD1 CG2 DOUB Y N 10
106CRO N2 C1 DOUB N N 11
107CRO N2 CA2 SING N N 12
108CRO C1 N3 SING N N 13
109CRO CE2 CD2 DOUB Y N 14
110CRO CG2 CD2 SING Y N 15
111CRO CG2 CB2 SING N N 16
112CRO N3 CA3 SING N N 17
113CRO N3 C2 SING N N 18
114CRO CA2 CB2 DOUB N Z 19
115CRO CA2 C2 SING N N 20
116CRO CA3 C3 SING N N 21
117CRO OXT C3 SING N N 22
118CRO C3 O3 DOUB N N 23
119CRO C2 O2 DOUB N N 24
120CRO N1 HN11 SING N N 25
121CRO N1 H2 SING N N 26
122CRO CA1 HA1 SING N N 27
123CRO CB1 HB1 SING N N 28
124CRO CG1 HG11 SING N N 29
125CRO CG1 HG12 SING N N 30
126CRO CG1 HG13 SING N N 31
127CRO OG1 HOG1 SING N N 32
128CRO CA3 HA31 SING N N 33
129CRO CA3 HA32 SING N N 34
130CRO OXT HXT SING N N 35
131CRO CB2 HB2 SING N N 36
132CRO CD1 HD1 SING N N 37
133CRO CD2 HD2 SING N N 38
134CRO CE1 HE1 SING N N 39
135CRO CE2 HE2 SING N N 40
136CRO OH HOH SING N N 41
137#
138loop_
139_pdbx_chem_comp_descriptor.comp_id
140_pdbx_chem_comp_descriptor.type
141_pdbx_chem_comp_descriptor.program
142_pdbx_chem_comp_descriptor.program_version
143_pdbx_chem_comp_descriptor.descriptor
144CRO SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2"
145CRO InChI InChI 1.03 "InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1"
146CRO InChIKey InChI 1.03 UZCDFHUXSDKGEZ-NGDPAIJVSA-N
147CRO SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O"
148CRO SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"
149CRO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O"
150CRO SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O"
151#
152loop_
153_pdbx_chem_comp_identifier.comp_id
154_pdbx_chem_comp_identifier.type
155_pdbx_chem_comp_identifier.program
156_pdbx_chem_comp_identifier.program_version
157_pdbx_chem_comp_identifier.identifier
158CRO "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid"
159CRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4Z)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid"
160#
161loop_
162_pdbx_chem_comp_audit.comp_id
163_pdbx_chem_comp_audit.action_type
164_pdbx_chem_comp_audit.date
165_pdbx_chem_comp_audit.processing_site
166CRO "Create component" 1999-07-08 RCSB
167CRO "Modify aromatic_flag" 2011-06-04 RCSB
168CRO "Modify descriptor" 2011-06-04 RCSB
169CRO "Modify parent residue" 2015-01-28 RCSB
170#