data_CRG # _chem_comp.id CRG _chem_comp.name "[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H15 N5 O4" _chem_comp.mon_nstd_parent_comp_id "THR, HIS, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-20 _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 293.279 _chem_comp.one_letter_code THG _chem_comp.three_letter_code CRG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KYP _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 CRG N1 N1 N 0 1 N N N Y Y N 23.870 27.203 1.251 -0.555 -2.503 -1.612 N1 CRG 1 CRG CA1 CA1 C 0 1 N N R Y N N 24.859 26.216 1.680 -1.411 -1.563 -0.876 CA1 CRG 2 CRG CB1 CB1 C 0 1 N N R N N N 25.825 25.768 0.563 -1.804 -2.176 0.469 CB1 CRG 3 CRG CG1 CG1 C 0 1 N N N N N N 25.065 25.250 -0.586 -2.456 -3.541 0.236 CG1 CRG 4 CRG OG1 OG1 O 0 1 N N N N N N 26.599 26.857 0.085 -0.638 -2.338 1.278 OG1 CRG 5 CRG C1 C1 C 0 1 N N N Y N N 25.582 26.711 2.855 -0.660 -0.278 -0.642 C1 CRG 6 CRG N2 N2 N 0 1 N N N Y N N 26.778 27.264 2.873 0.614 -0.206 -0.414 N2 CRG 7 CRG N3 N3 N 0 1 N N N Y N N 25.021 26.668 4.138 -1.233 0.963 -0.647 N3 CRG 8 CRG C2 C2 C 0 1 N N N Y N N 25.909 27.196 5.053 -0.269 1.878 -0.404 C2 CRG 9 CRG O2 O2 O 0 1 N N N Y N N 25.699 27.422 6.249 -0.399 3.088 -0.333 O2 CRG 10 CRG CA2 CA2 C 0 1 N N N Y N N 27.015 27.610 4.191 0.971 1.104 -0.247 CA2 CRG 11 CRG CA3 CA3 C 0 1 N N N Y N N 23.680 26.243 4.518 -2.650 1.252 -0.878 CA3 CRG 12 CRG C3 C3 C 0 1 N N N Y N Y 23.565 24.835 4.998 -3.386 1.242 0.437 C3 CRG 13 CRG O3 O3 O 0 1 N N N Y N Y 22.669 24.525 5.778 -2.787 1.016 1.462 O3 CRG 14 CRG CB2 CB2 C 0 1 N N N N N N 28.152 28.300 4.605 2.234 1.596 0.013 CB2 CRG 15 CRG CG2 CG2 C 0 1 Y N N N N N 29.140 28.906 3.798 3.365 0.678 0.136 CG2 CRG 16 CRG CD2 CD2 C 0 1 Y N N N N N 30.100 29.783 4.174 4.678 1.026 0.393 CD2 CRG 17 CRG CE1 CE1 C 0 1 Y N N N N N 30.364 29.475 2.074 4.519 -1.155 0.194 CE1 CRG 18 CRG ND1 ND1 N 0 1 Y N N N N N 29.342 28.723 2.432 3.321 -0.676 0.025 ND1 CRG 19 CRG NE2 NE2 N 0 1 Y N N N N N 30.887 30.166 3.094 5.386 -0.134 0.424 NE2 CRG 20 CRG OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.706 1.483 0.470 OXT CRG 21 CRG H HN11 H 0 0 N N N Y Y N 23.269 27.428 2.018 0.285 -2.710 -1.092 HN11 CRG 22 CRG H2 HN12 H 0 0 N Y N Y Y N 24.338 28.030 0.940 -1.057 -3.348 -1.838 HN12 CRG 23 CRG HA1 HA1 H 0 1 N N N Y N N 24.302 25.307 1.951 -2.309 -1.357 -1.458 HA1 CRG 24 CRG HB1 HB1 H 0 1 N N N N N N 26.478 24.995 0.994 -2.510 -1.518 0.976 HB1 CRG 25 CRG HG11 HG11 H 0 0 N N N N N N 24.011 25.121 -0.301 -2.737 -3.978 1.195 HG11 CRG 26 CRG HG12 HG12 H 0 0 N N N N N N 25.134 25.962 -1.422 -3.346 -3.417 -0.381 HG12 CRG 27 CRG HG13 HG13 H 0 0 N N N N N N 25.483 24.280 -0.894 -1.751 -4.199 -0.271 HG13 CRG 28 CRG HG1O HG1O H 0 0 N N N N N N 26.772 27.460 0.798 -0.812 -2.723 2.148 HG1O CRG 29 CRG HA31 HA31 H 0 0 N N N Y N N 23.343 26.900 5.334 -2.750 2.233 -1.343 HA31 CRG 30 CRG HA32 HA32 H 0 0 N N N Y N N 23.069 26.306 3.605 -3.073 0.493 -1.536 HA32 CRG 31 CRG HB2 HB2 H 0 1 N N N N N N 28.295 28.381 5.672 2.386 2.659 0.125 HB2 CRG 32 CRG HD2 HD2 H 0 1 N N N N N N 30.237 30.140 5.184 5.065 2.023 0.540 HD2 CRG 33 CRG HE1 HE1 H 0 1 N N N N N N 30.740 29.528 1.063 4.782 -2.202 0.159 HE1 CRG 34 CRG HE2 HE2 H 0 1 N N N N N N 31.657 30.803 3.082 6.339 -0.218 0.583 HE2 CRG 35 CRG HXT HXT H 0 1 N Y N Y N Y ? ? ? -5.134 1.465 1.337 HXT CRG 36 # 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 CRG N1 CA1 SING N N 1 CRG N1 H SING N N 2 CRG N1 H2 SING N N 3 CRG CA1 CB1 SING N N 4 CRG CA1 C1 SING N N 5 CRG CA1 HA1 SING N N 6 CRG CB1 CG1 SING N N 7 CRG CB1 OG1 SING N N 8 CRG CB1 HB1 SING N N 9 CRG CG1 HG11 SING N N 10 CRG CG1 HG12 SING N N 11 CRG CG1 HG13 SING N N 12 CRG OG1 HG1O SING N N 13 CRG C1 N2 DOUB N N 14 CRG C1 N3 SING N N 15 CRG N2 CA2 SING N N 16 CRG N3 C2 SING N N 17 CRG N3 CA3 SING N N 18 CRG C2 O2 DOUB N N 19 CRG C2 CA2 SING N N 20 CRG CA2 CB2 DOUB N Z 21 CRG CA3 C3 SING N N 22 CRG CA3 HA31 SING N N 23 CRG CA3 HA32 SING N N 24 CRG C3 O3 DOUB N N 25 CRG C3 OXT SING N N 26 CRG CB2 CG2 SING N N 27 CRG CB2 HB2 SING N N 28 CRG CG2 CD2 DOUB Y N 29 CRG CG2 ND1 SING Y N 30 CRG CD2 NE2 SING Y N 31 CRG CD2 HD2 SING N N 32 CRG CE1 ND1 DOUB Y N 33 CRG CE1 NE2 SING Y N 34 CRG CE1 HE1 SING N N 35 CRG NE2 HE2 SING N N 36 CRG OXT HXT SING N N 37 # 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 CRG SMILES ACDLabs 10.04 "O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ncnc2" CRG SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O" CRG SMILES CACTVS 3.341 "C[CH](O)[CH](N)C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(O)=O" CRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C1=N/C(=C\c2c[nH]cn2)/C(=O)N1CC(=O)O)N)O" CRG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(=O)O)N)O" CRG InChI InChI 1.03 "InChI=1S/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/b8-2-/t6-,10+/m1/s1" CRG InChIKey InChI 1.03 DNKOENNEBPQUKF-GGQHHNJVSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier CRG "SYSTEMATIC NAME" ACDLabs 10.04 "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-imidazol-4-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" CRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxy-propyl]-4-(1H-imidazol-4-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 CRG "Create component" 2002-02-20 RCSB CRG "Modify descriptor" 2011-06-04 RCSB CRG "Modify backbone" 2023-11-03 PDBE #