data_8V3 # _chem_comp.id 8V3 _chem_comp.name "(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-28 _chem_comp.pdbx_modified_date 2018-07-27 _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 240.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8V3 _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 5YF2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.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 8V3 C11 C1 C 0 1 N N N -41.693 45.918 -3.679 -1.642 -0.872 -0.752 C11 8V3 1 8V3 C12 C2 C 0 1 Y N N -40.715 46.240 -4.807 -2.093 0.543 -0.494 C12 8V3 2 8V3 C13 C3 C 0 1 Y N N -39.815 45.322 -5.332 -1.713 1.643 -1.172 C13 8V3 3 8V3 C15 C4 C 0 1 Y N N -39.525 47.194 -6.318 -3.094 2.296 0.352 C15 8V3 4 8V3 C02 C5 C 0 1 N N N -43.808 46.092 -5.170 0.066 -2.575 -0.177 C02 8V3 5 8V3 C04 C6 C 0 1 N N S -43.192 46.203 -3.768 -0.322 -1.127 -0.022 C04 8V3 6 8V3 C06 C7 C 0 1 N N N -45.128 45.424 -2.317 1.796 0.065 0.151 C06 8V3 7 8V3 C08 C8 C 0 1 N N N -45.650 44.377 -1.334 2.873 0.940 -0.437 C08 8V3 8 8V3 C09 C9 C 0 1 N N N -44.519 43.809 -0.474 3.966 1.175 0.608 C09 8V3 9 8V3 C17 C10 C 0 1 N N N -41.175 48.651 -5.230 -3.651 0.104 1.451 C17 8V3 10 8V3 N05 N1 N 0 1 N N N -43.785 45.249 -2.842 0.725 -0.276 -0.593 N05 8V3 11 8V3 N10 N2 N 0 1 N N N -45.096 43.324 0.757 5.015 2.028 0.036 N10 8V3 12 8V3 N14 N3 N 0 1 Y N N -39.111 45.942 -6.253 -2.340 2.699 -0.633 N14 8V3 13 8V3 N16 N4 N 0 1 Y N N -40.489 47.391 -5.436 -2.973 0.956 0.470 N16 8V3 14 8V3 O01 O1 O 0 1 N N N -44.299 47.107 -5.737 -0.748 -3.541 0.276 O01 8V3 15 8V3 O03 O2 O 0 1 N N N -43.864 44.990 -5.764 1.110 -2.866 -0.711 O03 8V3 16 8V3 O07 O3 O 0 1 N N N -45.807 46.353 -2.636 1.893 -0.332 1.293 O07 8V3 17 8V3 H1 H1 H 0 1 N N N -41.601 44.837 -3.498 -2.399 -1.567 -0.388 H1 8V3 18 8V3 H2 H2 H 0 1 N N N -41.332 46.470 -2.799 -1.499 -1.018 -1.823 H2 8V3 19 8V3 H3 H3 H 0 1 N N N -39.712 44.288 -5.038 -1.024 1.669 -2.003 H3 8V3 20 8V3 H4 H4 H 0 1 N N N -39.135 47.944 -6.990 -3.714 2.928 0.970 H4 8V3 21 8V3 H5 H5 H 0 1 N N N -43.370 47.223 -3.397 -0.442 -0.895 1.037 H5 8V3 22 8V3 H6 H6 H 0 1 N N N -46.399 44.844 -0.678 3.303 0.450 -1.309 H6 8V3 23 8V3 H7 H7 H 0 1 N N N -46.117 43.557 -1.899 2.442 1.897 -0.733 H7 8V3 24 8V3 H8 H8 H 0 1 N N N -44.025 42.983 -1.006 3.535 1.665 1.481 H8 8V3 25 8V3 H9 H9 H 0 1 N N N -43.783 44.597 -0.256 4.396 0.218 0.904 H9 8V3 26 8V3 H10 H10 H 0 1 N N N -41.929 48.533 -4.438 -4.603 -0.234 1.042 H10 8V3 27 8V3 H11 H11 H 0 1 N N N -40.447 49.420 -4.932 -3.024 -0.759 1.676 H11 8V3 28 8V3 H12 H12 H 0 1 N N N -41.669 48.956 -6.164 -3.828 0.673 2.364 H12 8V3 29 8V3 H13 H13 H 0 1 N N N -43.253 44.451 -2.559 0.647 0.041 -1.506 H13 8V3 30 8V3 H14 H14 H 0 1 N N N -44.375 42.947 1.338 4.630 2.896 -0.306 H14 8V3 31 8V3 H15 H15 H 0 1 N N N -45.547 44.079 1.234 5.750 2.197 0.706 H15 8V3 32 8V3 H18 H18 H 0 1 N N N -44.657 46.857 -6.581 -0.456 -4.455 0.153 H18 8V3 33 # 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 8V3 C15 N14 DOUB Y N 1 8V3 C15 N16 SING Y N 2 8V3 N14 C13 SING Y N 3 8V3 O03 C02 DOUB N N 4 8V3 O01 C02 SING N N 5 8V3 N16 C17 SING N N 6 8V3 N16 C12 SING Y N 7 8V3 C13 C12 DOUB Y N 8 8V3 C02 C04 SING N N 9 8V3 C12 C11 SING N N 10 8V3 C04 C11 SING N N 11 8V3 C04 N05 SING N N 12 8V3 N05 C06 SING N N 13 8V3 O07 C06 DOUB N N 14 8V3 C06 C08 SING N N 15 8V3 C08 C09 SING N N 16 8V3 C09 N10 SING N N 17 8V3 C11 H1 SING N N 18 8V3 C11 H2 SING N N 19 8V3 C13 H3 SING N N 20 8V3 C15 H4 SING N N 21 8V3 C04 H5 SING N N 22 8V3 C08 H6 SING N N 23 8V3 C08 H7 SING N N 24 8V3 C09 H8 SING N N 25 8V3 C09 H9 SING N N 26 8V3 C17 H10 SING N N 27 8V3 C17 H11 SING N N 28 8V3 C17 H12 SING N N 29 8V3 N05 H13 SING N N 30 8V3 N10 H14 SING N N 31 8V3 N10 H15 SING N N 32 8V3 O01 H18 SING N N 33 # 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 8V3 InChI InChI 1.03 "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1" 8V3 InChIKey InChI 1.03 MYYIAHXIVFADCU-QMMMGPOBSA-N 8V3 SMILES_CANONICAL CACTVS 3.385 "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" 8V3 SMILES CACTVS 3.385 "Cn1cncc1C[CH](NC(=O)CCN)C(O)=O" 8V3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN" 8V3 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cncc1CC(C(=O)O)NC(=O)CCN" # 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 8V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-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 8V3 "Create component" 2017-09-28 PDBJ 8V3 "Initial release" 2018-08-01 RCSB #