data_4V0 # _chem_comp.id 4V0 _chem_comp.name "3-(3H-azepin-5-yl)-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-03 _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 180.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V0 _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 5BTT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4V0 N N N 0 1 N N N Y Y N -19.952 -20.040 -10.221 -1.594 1.502 -0.823 N 4V0 1 4V0 CA CA C 0 1 N N S Y N N -20.389 -20.976 -11.330 -1.676 0.087 -0.436 CA 4V0 2 4V0 CB CB C 0 1 N N N N N N -19.279 -21.207 -12.343 -0.659 -0.198 0.671 CB 4V0 3 4V0 CG CG C 0 1 N N N N N N -19.011 -19.979 -13.172 0.736 -0.012 0.133 CG 4V0 4 4V0 CD1 CD1 C 0 1 N N N N N N -19.966 -19.703 -14.153 1.374 -1.116 -0.566 CD1 4V0 5 4V0 CE1 CE1 C 0 1 N N N N N N -19.998 -18.614 -15.011 2.655 -1.451 -0.454 CE1 4V0 6 4V0 NZ1 NZ1 N 0 1 N N N N N N -19.154 -17.614 -15.110 3.566 -0.854 0.329 NZ1 4V0 7 4V0 CZ2 CZ2 C 0 1 N N N N N N -18.066 -17.322 -14.438 3.672 0.416 0.478 CZ2 4V0 8 4V0 CE2 CE2 C 0 1 N N N N N N -17.479 -18.016 -13.375 2.740 1.378 -0.204 CE2 4V0 9 4V0 CD2 CD2 C 0 1 N N N N N N -17.903 -19.226 -12.798 1.341 1.156 0.306 CD2 4V0 10 4V0 C C C 0 1 N N N Y N Y -20.831 -22.309 -10.787 -3.063 -0.218 0.066 C 4V0 11 4V0 O O O 0 1 N N N Y N Y -20.340 -22.750 -9.699 -3.781 0.680 0.441 O 4V0 12 4V0 H H1 H 0 1 N N N Y Y N -20.705 -19.912 -9.576 -2.210 1.701 -1.596 H1 4V0 13 4V0 H2 H2 H 0 1 N Y N Y Y N -19.167 -20.434 -9.743 -1.793 2.103 -0.038 H2 4V0 14 4V0 HA H4 H 0 1 N N N Y N N -21.240 -20.516 -11.853 -1.456 -0.539 -1.301 H4 4V0 15 4V0 H5 H5 H 0 1 N N N N N N -19.573 -22.030 -13.011 -0.823 0.489 1.501 H5 4V0 16 4V0 H6 H6 H 0 1 N N N N N N -18.359 -21.481 -11.806 -0.780 -1.224 1.020 H6 4V0 17 4V0 H7 H7 H 0 1 N N N N N N -20.769 -20.418 -14.255 0.759 -1.710 -1.226 H7 4V0 18 4V0 H8 H8 H 0 1 N N N N N N -20.835 -18.585 -15.693 2.995 -2.284 -1.051 H8 4V0 19 4V0 H9 H9 H 0 1 N N N N N N -17.554 -16.423 -14.748 4.454 0.805 1.113 H9 4V0 20 4V0 H10 H10 H 0 1 N N N N N N -16.447 -18.209 -13.703 3.048 2.401 0.013 H10 4V0 21 4V0 H11 H11 H 0 1 N N N N N N -17.471 -17.297 -12.542 2.766 1.210 -1.280 H11 4V0 22 4V0 H12 H12 H 0 1 N N N N N N -17.308 -19.609 -11.982 0.823 1.957 0.814 H12 4V0 23 4V0 OXT OXT O 0 1 N Y N Y N Y -21.802 -22.895 -11.500 -3.503 -1.485 0.097 OXT 4V0 24 4V0 HXT H3 H 0 1 N Y N Y N Y -22.072 -23.697 -11.068 -4.400 -1.631 0.427 H3 4V0 25 # 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 4V0 NZ1 CE1 SING N N 1 4V0 NZ1 CZ2 DOUB N N 2 4V0 CE1 CD1 DOUB N N 3 4V0 CZ2 CE2 SING N N 4 4V0 CD1 CG SING N N 5 4V0 CE2 CD2 SING N N 6 4V0 CG CD2 DOUB N N 7 4V0 CG CB SING N N 8 4V0 CB CA SING N N 9 4V0 CA C SING N N 10 4V0 CA N SING N N 11 4V0 C O DOUB N N 12 4V0 N H SING N N 13 4V0 N H2 SING N N 14 4V0 CA HA SING N N 15 4V0 CB H5 SING N N 16 4V0 CB H6 SING N N 17 4V0 CD1 H7 SING N N 18 4V0 CE1 H8 SING N N 19 4V0 CZ2 H9 SING N N 20 4V0 CE2 H10 SING N N 21 4V0 CE2 H11 SING N N 22 4V0 CD2 H12 SING N N 23 4V0 C OXT SING N N 24 4V0 OXT HXT SING N N 25 # 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 4V0 SMILES ACDLabs 12.01 "NC(C(=O)O)CC1=CCC=NC=C1" 4V0 InChI InChI 1.03 "InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1" 4V0 InChIKey InChI 1.03 UDFHRGHCEQBZDX-QMMMGPOBSA-N 4V0 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC1=CCC=NC=C1)C(O)=O" 4V0 SMILES CACTVS 3.385 "N[CH](CC1=CCC=NC=C1)C(O)=O" 4V0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C=C(C=CN=C1)C[C@@H](C(=O)O)N" 4V0 SMILES "OpenEye OEToolkits" 1.9.2 "C1C=C(C=CN=C1)CC(C(=O)O)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 4V0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3H-azepin-5-yl)-L-alanine" 4V0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(3H-azepin-5-yl)propanoic 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 4V0 "Create component" 2015-06-03 EBI 4V0 "Initial release" 2016-07-13 RCSB 4V0 "Modify backbone" 2023-11-03 PDBE #