data_9VA # _chem_comp.id 9VA _chem_comp.name "3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-13 _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 199.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VA _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 5W4K _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 9VA CAC C57 C 0 1 N N N Y N Y 74.039 -49.729 -2.035 -1.034 0.002 -1.889 CAC 9VA 1 9VA NFB N21 N 0 1 N N N N N N 74.944 -50.761 -2.158 -2.124 -0.295 -1.320 NFB 9VA 2 9VA CFA C58 C 0 1 N N S N N N 76.380 -50.614 -1.863 -2.450 0.075 0.050 CFA 9VA 3 9VA CFD C59 C 0 1 N N N N N N 77.161 -50.817 -3.161 -2.231 -1.135 0.961 CFD 9VA 4 9VA OFE O23 O 0 1 N N N N N N 76.749 -49.857 -4.125 -3.156 -2.167 0.614 OFE 9VA 5 9VA CEZ C60 C 0 1 N N N N N N 76.710 -49.376 -1.314 -1.591 1.210 0.524 CEZ 9VA 6 9VA OFC O24 O 0 1 N N N N N N 77.863 -49.142 -0.962 -1.954 1.865 1.478 OFC 9VA 7 9VA NAA N22 N 0 1 N N N N N N 75.773 -48.360 -1.140 -0.434 1.520 -0.076 NAA 9VA 8 9VA CAB C61 C 0 1 N N S N N N 74.355 -48.478 -1.508 0.065 0.774 -1.225 CAB 9VA 9 9VA CAH C62 C 0 1 N N N N N N 73.946 -47.358 -2.478 1.150 -0.198 -0.759 CAH 9VA 10 9VA CAJ C63 C 0 1 N N N N N N 74.838 -47.321 -3.721 2.333 0.590 -0.192 CAJ 9VA 11 9VA CAK C64 C 0 1 N N N N N N 74.621 -45.975 -4.402 3.402 -0.368 0.266 CAK 9VA 12 9VA OAL O25 O 0 1 N N N N N N 73.492 -45.520 -4.513 3.234 -1.564 0.151 OAL 9VA 13 9VA NAM N23 N 0 1 N N N N N N 75.706 -45.342 -4.813 4.544 0.104 0.804 NAM 9VA 14 9VA H76 H76 H 0 1 N N N N N N 76.675 -51.414 -1.167 -3.496 0.375 0.100 H76 9VA 15 9VA H77 H77 H 0 1 N N N N N N 78.236 -50.697 -2.963 -1.212 -1.503 0.837 H77 9VA 16 9VA H78 H78 H 0 1 N N N N N N 76.970 -51.829 -3.548 -2.387 -0.841 1.999 H78 9VA 17 9VA H79 H79 H 0 1 N N N N N N 77.237 -49.987 -4.930 -3.075 -2.966 1.152 H79 9VA 18 9VA H80 H80 H 0 1 N N N N N N 76.084 -47.498 -0.740 0.088 2.264 0.265 H80 9VA 19 9VA H81 H81 H 0 1 N N N N N N 73.765 -48.330 -0.591 0.496 1.472 -1.943 H81 9VA 20 9VA H82 H82 H 0 1 N N N N N N 72.905 -47.524 -2.793 0.746 -0.852 0.014 H82 9VA 21 9VA H83 H83 H 0 1 N N N N N N 74.022 -46.392 -1.957 1.486 -0.800 -1.604 H83 9VA 22 9VA H84 H84 H 0 1 N N N N N N 75.893 -47.428 -3.429 2.738 1.243 -0.965 H84 9VA 23 9VA H85 H85 H 0 1 N N N N N N 74.562 -48.137 -4.405 1.997 1.191 0.652 H85 9VA 24 9VA H86 H86 H 0 1 N N N N N N 75.628 -44.442 -5.241 4.678 1.060 0.896 H86 9VA 25 9VA H87 H87 H 0 1 N N N N N N 76.605 -45.763 -4.696 5.232 -0.513 1.099 H87 9VA 26 9VA H2 H2 H 0 1 N Y N Y N Y 73.025 -49.900 -2.366 -0.886 -0.322 -2.908 H2 9VA 27 # 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 9VA CAC NFB DOUB N N 1 9VA CAC CAB SING N N 2 9VA NFB CFA SING N N 3 9VA CFA CFD SING N N 4 9VA CFA CEZ SING N N 5 9VA CFD OFE SING N N 6 9VA CEZ NAA SING N N 7 9VA CEZ OFC DOUB N N 8 9VA NAA CAB SING N N 9 9VA CAB CAH SING N N 10 9VA CAH CAJ SING N N 11 9VA CAJ CAK SING N N 12 9VA CAK OAL DOUB N N 13 9VA CAK NAM SING N N 14 9VA CFA H76 SING N N 15 9VA CFD H77 SING N N 16 9VA CFD H78 SING N N 17 9VA OFE H79 SING N N 18 9VA NAA H80 SING N N 19 9VA CAB H81 SING N N 20 9VA CAH H82 SING N N 21 9VA CAH H83 SING N N 22 9VA CAJ H84 SING N N 23 9VA CAJ H85 SING N N 24 9VA NAM H86 SING N N 25 9VA NAM H87 SING N N 26 9VA CAC H2 SING N N 27 # 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 9VA SMILES ACDLabs 12.01 "C1=NC(CO)C(NC1CCC(=O)N)=O" 9VA InChI InChI 1.03 "InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1" 9VA InChIKey InChI 1.03 OCHCPOLYCJESTJ-WDSKDSINSA-N 9VA SMILES_CANONICAL CACTVS 3.385 "NC(=O)CC[C@@H]1NC(=O)[C@H](CO)N=C1" 9VA SMILES CACTVS 3.385 "NC(=O)CC[CH]1NC(=O)[CH](CO)N=C1" 9VA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO" 9VA SMILES "OpenEye OEToolkits" 2.0.6 "C1=NC(C(=O)NC1CCC(=O)N)CO" # 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 9VA "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide" 9VA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2~{S},5~{S})-5-(hydroxymethyl)-6-oxidanylidene-2,5-dihydro-1~{H}-pyrazin-2-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9VA "Create component" 2017-06-13 RCSB 9VA "Initial release" 2017-08-30 RCSB 9VA "Modify one letter code" 2017-08-30 RCSB 9VA "Modify backbone" 2023-11-03 PDBE #