data_CRF # _chem_comp.id CRF _chem_comp.name "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H18 N4 O4" _chem_comp.mon_nstd_parent_comp_id "THR, TRP, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-08 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 342.349 _chem_comp.one_letter_code TWG _chem_comp.three_letter_code CRF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal CRF N1 N1 N 0 1 N N N Y Y N 24.650 27.297 34.017 1.913 2.566 -1.536 N1 CRF 1 CRF CA1 CA1 C 0 1 N N R Y N N 25.500 26.252 34.558 2.615 1.512 -0.793 CA1 CRF 2 CRF CB1 CB1 C 0 1 N N R N N N 26.615 25.927 33.563 3.002 2.035 0.592 CB1 CRF 3 CRF CG1 CG1 C 0 1 N N N N N N 26.076 25.159 32.381 3.817 3.321 0.442 CG1 CRF 4 CRF OG1 OG1 O 0 1 N N N N N N 27.141 27.149 33.131 1.819 2.306 1.347 OG1 CRF 5 CRF C1 C1 C 0 1 N N N Y N N 26.199 26.852 35.732 1.710 0.315 -0.643 C1 CRF 6 CRF N2 N2 N 0 1 N N N Y N N 27.394 27.458 35.687 0.426 0.384 -0.483 N2 CRF 7 CRF N3 N3 N 0 1 N N N Y N N 25.665 26.719 37.030 2.137 -0.983 -0.664 N3 CRF 8 CRF C2 C2 C 0 1 N N N Y N N 26.633 27.297 37.878 1.063 -1.786 -0.502 C2 CRF 9 CRF O2 O2 O 0 1 N N N Y N N 26.375 27.715 39.019 1.049 -3.005 -0.468 O2 CRF 10 CRF CA2 CA2 C 0 1 N N N Y N N 27.740 27.763 37.016 -0.085 -0.880 -0.381 CA2 CRF 11 CRF CA3 CA3 C 0 1 N N N Y N N 24.312 26.509 37.353 3.523 -1.427 -0.833 CA3 CRF 12 CRF C3 C3 C 0 1 N N N Y N Y 24.152 25.139 37.961 4.182 -1.542 0.517 C3 CRF 13 CRF O3 O3 O 0 1 N N N Y N Y 23.307 24.921 38.832 3.559 -1.279 1.518 O3 CRF 14 CRF CB2 CB2 C 0 1 N N N N N N 28.723 28.576 37.475 -1.412 -1.232 -0.203 CB2 CRF 15 CRF CG2 CG2 C 0 1 Y N N N N N 29.925 28.689 36.819 -2.403 -0.228 -0.108 CG2 CRF 16 CRF CD1 CD1 C 0 1 Y N N N N N 30.137 28.670 35.471 -2.209 1.138 -0.175 CD1 CRF 17 CRF CD2 CD2 C 0 1 Y N N N N N 31.071 29.317 37.404 -3.854 -0.429 0.075 CD2 CRF 18 CRF CE2 CE2 C 0 1 Y N N N N N 31.917 29.680 36.357 -4.421 0.854 0.109 CE2 CRF 19 CRF NE1 NE1 N 0 1 Y N N N N N 31.343 29.257 35.177 -3.400 1.770 -0.045 NE1 CRF 20 CRF CE3 CE3 C 0 1 Y N N N N N 31.427 29.639 38.726 -4.663 -1.555 0.203 CE3 CRF 21 CRF CZ2 CZ2 C 0 1 Y N N N N N 33.091 30.332 36.653 -5.797 0.987 0.273 CZ2 CRF 22 CRF CZ3 CZ3 C 0 1 Y N N N N N 32.608 30.290 39.018 -6.023 -1.403 0.365 CZ3 CRF 23 CRF CH2 CH2 C 0 1 Y N N N N N 33.422 30.624 37.969 -6.586 -0.135 0.400 CH2 CRF 24 CRF H HN11 H 0 0 N N N Y Y N 23.922 27.507 34.670 1.703 2.267 -2.477 HN11 CRF 25 CRF H2 HN12 H 0 0 N Y N Y Y N 25.196 28.118 33.851 1.075 2.853 -1.053 HN12 CRF 26 CRF HA1 HA1 H 0 1 N N N Y N N 24.900 25.360 34.790 3.514 1.221 -1.336 HA1 CRF 27 CRF HB1 HB1 H 0 1 N N N N N N 27.384 25.302 34.041 3.599 1.285 1.110 HB1 CRF 28 CRF HG11 HG11 H 0 0 N N N N N N 26.896 24.938 31.682 3.219 4.071 -0.076 HG11 CRF 29 CRF HG12 HG12 H 0 0 N N N N N N 25.628 24.217 32.730 4.092 3.694 1.428 HG12 CRF 30 CRF HG13 HG13 H 0 0 N N N N N N 25.311 25.762 31.870 4.719 3.114 -0.134 HG13 CRF 31 CRF HOG HOG H 0 1 N N N N N N 27.841 26.991 32.508 1.238 2.966 0.944 HOG CRF 32 CRF HA31 HA31 H 0 0 N N N Y N N 23.983 27.272 38.074 3.535 -2.399 -1.327 HA31 CRF 33 CRF HA32 HA32 H 0 0 N N N Y N N 23.701 26.580 36.441 4.064 -0.703 -1.442 HA32 CRF 34 CRF OXT OXT O 0 1 N Y N Y N Y 24.995 24.072 37.519 5.462 -1.935 0.608 OXT CRF 35 CRF HB2 HB2 H 0 1 N N N N N N 28.558 29.148 38.376 -1.690 -2.273 -0.136 HB2 CRF 36 CRF HD1 HD1 H 0 1 N N N N N N 29.456 28.254 34.743 -1.255 1.627 -0.309 HD1 CRF 37 CRF HE1 HE1 H 0 1 N N N N N N 31.737 29.360 34.264 -3.519 2.732 -0.059 HE1 CRF 38 CRF HE3 HE3 H 0 1 N N N N N N 30.760 29.370 39.532 -4.227 -2.542 0.177 HE3 CRF 39 CRF HZ2 HZ2 H 0 1 N N N N N N 33.760 30.619 35.856 -6.245 1.969 0.301 HZ2 CRF 40 CRF HZ3 HZ3 H 0 1 N N N N N N 32.880 30.527 40.036 -6.654 -2.274 0.465 HZ3 CRF 41 CRF HH2 HH2 H 0 1 N N N N N N 34.353 31.132 38.172 -7.653 -0.027 0.528 HH2 CRF 42 CRF HXT HXT H 0 1 N Y N Y N Y 24.775 23.278 37.991 5.842 -1.994 1.495 HXT CRF 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CRF N1 CA1 SING N N 1 CRF N1 H SING N N 2 CRF N1 H2 SING N N 3 CRF CA1 CB1 SING N N 4 CRF CA1 C1 SING N N 5 CRF CA1 HA1 SING N N 6 CRF CB1 CG1 SING N N 7 CRF CB1 OG1 SING N N 8 CRF CB1 HB1 SING N N 9 CRF CG1 HG11 SING N N 10 CRF CG1 HG12 SING N N 11 CRF CG1 HG13 SING N N 12 CRF OG1 HOG SING N N 13 CRF C1 N2 DOUB N N 14 CRF C1 N3 SING N N 15 CRF N2 CA2 SING N N 16 CRF N3 C2 SING N N 17 CRF N3 CA3 SING N N 18 CRF C2 O2 DOUB N N 19 CRF C2 CA2 SING N N 20 CRF CA2 CB2 DOUB N Z 21 CRF CA3 C3 SING N N 22 CRF CA3 HA31 SING N N 23 CRF CA3 HA32 SING N N 24 CRF C3 O3 DOUB N N 25 CRF C3 OXT SING N N 26 CRF CB2 CG2 SING N N 27 CRF CB2 HB2 SING N N 28 CRF CG2 CD1 DOUB Y N 29 CRF CG2 CD2 SING Y N 30 CRF CD1 NE1 SING Y N 31 CRF CD1 HD1 SING N N 32 CRF CD2 CE2 DOUB Y N 33 CRF CD2 CE3 SING Y N 34 CRF CE2 NE1 SING Y N 35 CRF CE2 CZ2 SING Y N 36 CRF NE1 HE1 SING N N 37 CRF CE3 CZ3 DOUB Y N 38 CRF CE3 HE3 SING N N 39 CRF CZ2 CH2 DOUB Y N 40 CRF CZ2 HZ2 SING N N 41 CRF CZ3 CH2 SING Y N 42 CRF CZ3 HZ3 SING N N 43 CRF CH2 HH2 SING N N 44 CRF OXT HXT SING N N 45 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CRF SMILES_CANONICAL CACTVS 3.352 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O" CRF SMILES CACTVS 3.352 "C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O" CRF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC(=O)O)N)O" CRF SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC(=O)O)N)O" CRF InChI InChI 1.03 "InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1" CRF InChIKey InChI 1.03 COQNVMWLDCUFMG-HNGJRXCUSA-N # _pdbx_chem_comp_identifier.comp_id CRF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-[2-[(1R,2R)-1-azanyl-2-hydroxy-propyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CRF "Create component" 2003-09-08 RCSB CRF "Modify descriptor" 2011-06-04 RCSB CRF "Modify backbone" 2023-11-03 PDBE #