data_NVM # _chem_comp.id NVM _chem_comp.name "[(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 222.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVM _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 5QRA _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.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 NVM N1 N1 N 0 1 N N N 38.839 -45.450 13.859 -0.747 0.580 -0.772 N1 NVM 1 NVM C4 C1 C 0 1 N N N 38.762 -43.397 12.370 -1.367 -1.680 -0.650 C4 NVM 2 NVM C5 C2 C 0 1 N N N 38.986 -44.901 12.500 -0.691 -0.725 -1.244 C5 NVM 3 NVM C6 C3 C 0 1 N N N 37.491 -45.401 14.450 -2.007 1.324 -0.932 C6 NVM 4 NVM C7 C4 C 0 1 N N N 36.741 -44.094 14.219 -2.952 0.993 0.202 C7 NVM 5 NVM C8 C5 C 0 1 N N N 39.808 -46.057 14.578 0.322 1.148 -0.179 C8 NVM 6 NVM C10 C6 C 0 1 Y N N 41.898 -45.179 13.453 2.682 0.892 0.555 C10 NVM 7 NVM C1 C7 C 0 1 N N N 36.610 -41.609 14.582 -4.464 -0.679 1.260 C1 NVM 8 NVM C11 C8 C 0 1 Y N N 43.338 -46.401 14.895 2.871 -1.402 -0.254 C11 NVM 9 NVM C2 C9 C 0 1 N N R 37.519 -42.827 14.575 -3.353 -0.479 0.228 C2 NVM 10 NVM C3 C10 C 0 1 N N N 38.746 -42.627 13.676 -2.166 -1.363 0.592 C3 NVM 11 NVM C9 C11 C 0 1 Y N N 41.275 -45.913 14.412 1.573 0.386 -0.029 C9 NVM 12 NVM N2 N2 N 0 1 Y N N 42.122 -46.559 15.302 1.717 -0.871 -0.458 N2 NVM 13 NVM O1 O1 O 0 1 N N N 39.452 -46.793 15.496 0.254 2.291 0.233 O1 NVM 14 NVM S1 S1 S 0 1 Y N N 43.570 -45.134 13.775 3.909 -0.298 0.533 S1 NVM 15 NVM H1 H1 H 0 1 N N N 38.624 -42.914 11.414 -1.358 -2.685 -1.046 H1 NVM 16 NVM H2 H2 H 0 1 N N N 39.236 -45.522 11.652 -0.086 -0.956 -2.109 H2 NVM 17 NVM H3 H3 H 0 1 N N N 36.897 -46.218 14.016 -1.798 2.394 -0.928 H3 NVM 18 NVM H4 H4 H 0 1 N N N 37.587 -45.554 15.535 -2.471 1.049 -1.879 H4 NVM 19 NVM H5 H5 H 0 1 N N N 36.471 -44.040 13.154 -2.468 1.242 1.147 H5 NVM 20 NVM H6 H6 H 0 1 N N N 35.826 -44.114 14.829 -3.851 1.600 0.099 H6 NVM 21 NVM H7 H7 H 0 1 N N N 41.410 -44.699 12.618 2.779 1.887 0.964 H7 NVM 22 NVM H9 H9 H 0 1 N N N 35.747 -41.798 15.238 -5.326 -0.069 0.989 H9 NVM 23 NVM H10 H10 H 0 1 N N N 37.168 -40.737 14.954 -4.754 -1.729 1.283 H10 NVM 24 NVM H11 H11 H 0 1 N N N 36.257 -41.410 13.560 -4.103 -0.381 2.245 H11 NVM 25 NVM H12 H12 H 0 1 N N N 44.149 -47.026 15.239 3.145 -2.407 -0.540 H12 NVM 26 NVM H14 H14 H 0 1 N N N 37.892 -42.957 15.601 -3.723 -0.766 -0.757 H14 NVM 27 NVM H15 H15 H 0 1 N N N 39.634 -42.927 14.251 -2.524 -2.289 1.040 H15 NVM 28 NVM H16 H16 H 0 1 N N N 38.811 -41.556 13.433 -1.533 -0.835 1.305 H16 NVM 29 # # 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 NVM C4 C5 DOUB N N 1 NVM C4 C3 SING N N 2 NVM C5 N1 SING N N 3 NVM C10 S1 SING Y N 4 NVM C10 C9 DOUB Y N 5 NVM C3 C2 SING N N 6 NVM S1 C11 SING Y N 7 NVM N1 C6 SING N N 8 NVM N1 C8 SING N N 9 NVM C7 C6 SING N N 10 NVM C7 C2 SING N N 11 NVM C9 C8 SING N N 12 NVM C9 N2 SING Y N 13 NVM C2 C1 SING N N 14 NVM C8 O1 DOUB N N 15 NVM C11 N2 DOUB Y N 16 NVM C4 H1 SING N N 17 NVM C5 H2 SING N N 18 NVM C6 H3 SING N N 19 NVM C6 H4 SING N N 20 NVM C7 H5 SING N N 21 NVM C7 H6 SING N N 22 NVM C10 H7 SING N N 23 NVM C1 H9 SING N N 24 NVM C1 H10 SING N N 25 NVM C1 H11 SING N N 26 NVM C11 H12 SING N N 27 NVM C2 H14 SING N N 28 NVM C3 H15 SING N N 29 NVM C3 H16 SING N N 30 # # 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 NVM SMILES ACDLabs 12.01 "N1(CCC(C)CC=C1)C(=O)c2cscn2" NVM InChI InChI 1.03 "InChI=1S/C11H14N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h2,5,7-9H,3-4,6H2,1H3/t9-/m1/s1" NVM InChIKey InChI 1.03 UZPOAAASLKBFBY-SECBINFHSA-N NVM SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN(C=CC1)C(=O)c2cscn2" NVM SMILES CACTVS 3.385 "C[CH]1CCN(C=CC1)C(=O)c2cscn2" NVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCN(C=CC1)C(=O)c2cscn2" NVM SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(C=CC1)C(=O)c2cscn2" # # 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 NVM "SYSTEMATIC NAME" ACDLabs 12.01 "[(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone" NVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(4~{R})-4-methyl-2,3,4,5-tetrahydroazepin-1-yl]-(1,3-thiazol-4-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVM "Create component" 2019-05-28 RCSB NVM "Other modification" 2019-07-01 RCSB NVM "Initial release" 2019-08-07 RCSB ##