data_NTV # _chem_comp.id NTV _chem_comp.name "(2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Cl N O2" _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 239.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTV _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 5QQV _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 NTV N1 N1 N 0 1 N N N 25.300 -55.198 2.388 -0.481 0.489 -0.021 N1 NTV 1 NTV C4 C1 C 0 1 Y N N 23.563 -57.264 -0.809 3.179 -1.473 0.329 C4 NTV 2 NTV C5 C2 C 0 1 Y N N 24.690 -57.754 -0.183 1.999 -2.182 0.463 C5 NTV 3 NTV C6 C3 C 0 1 Y N N 25.259 -57.075 0.876 0.785 -1.535 0.349 C6 NTV 4 NTV C7 C4 C 0 1 Y N N 24.692 -55.887 1.309 0.748 -0.169 0.097 C7 NTV 5 NTV C8 C5 C 0 1 N N N 24.761 -54.903 3.593 -1.580 -0.197 -0.389 C8 NTV 6 NTV C10 C6 C 0 1 N N N 25.124 -52.563 4.488 -3.334 0.875 1.044 C10 NTV 7 NTV C1 C7 C 0 1 N N N 22.925 -54.074 1.157 1.898 2.023 -0.311 C1 NTV 8 NTV C11 C8 C 0 1 N N N 25.989 -51.903 3.410 -4.858 0.627 1.086 C11 NTV 9 NTV C12 C9 C 0 1 N N N 27.211 -52.764 3.318 -5.194 0.114 -0.332 C12 NTV 10 NTV C2 C10 C 0 1 Y N N 23.541 -55.364 0.696 1.934 0.541 -0.038 C2 NTV 11 NTV C3 C11 C 0 1 Y N N 22.997 -56.086 -0.364 3.146 -0.113 0.078 C3 NTV 12 NTV C9 C12 C 0 1 N N S 25.591 -54.021 4.487 -2.926 0.482 -0.393 C9 NTV 13 NTV O1 O1 O 0 1 N N N 23.667 -55.298 3.959 -1.487 -1.360 -0.719 O1 NTV 14 NTV O2 O2 O 0 1 N N N 26.958 -53.977 4.056 -3.955 -0.437 -0.828 O2 NTV 15 NTV CL1 CL1 CL 0 0 N N N 21.565 -55.508 -1.183 4.629 0.774 -0.090 CL1 NTV 16 NTV H1 H1 H 0 1 N N N 26.241 -54.893 2.241 -0.542 1.439 0.168 H1 NTV 17 NTV H2 H2 H 0 1 N N N 23.127 -57.797 -1.641 4.127 -1.981 0.423 H2 NTV 18 NTV H3 H3 H 0 1 N N N 25.132 -58.678 -0.525 2.028 -3.244 0.659 H3 NTV 19 NTV H4 H4 H 0 1 N N N 26.140 -57.467 1.363 -0.136 -2.090 0.453 H4 NTV 20 NTV H5 H5 H 0 1 N N N 25.297 -52.097 5.469 -3.112 1.926 1.229 H5 NTV 21 NTV H6 H6 H 0 1 N N N 24.057 -52.493 4.231 -2.824 0.244 1.772 H6 NTV 22 NTV H7 H7 H 0 1 N N N 22.177 -54.282 1.937 1.894 2.566 0.634 H7 NTV 23 NTV H8 H8 H 0 1 N N N 23.709 -53.419 1.566 2.778 2.307 -0.889 H8 NTV 24 NTV H9 H9 H 0 1 N N N 22.438 -53.576 0.306 0.998 2.267 -0.875 H9 NTV 25 NTV H10 H10 H 0 1 N N N 26.259 -50.878 3.704 -5.102 -0.128 1.833 H10 NTV 26 NTV H11 H11 H 0 1 N N N 25.458 -51.881 2.447 -5.391 1.556 1.294 H11 NTV 27 NTV H12 H12 H 0 1 N N N 27.420 -53.004 2.265 -5.961 -0.659 -0.284 H12 NTV 28 NTV H13 H13 H 0 1 N N N 28.073 -52.236 3.752 -5.524 0.938 -0.965 H13 NTV 29 NTV H14 H14 H 0 1 N N N 25.536 -54.406 5.516 -2.904 1.362 -1.036 H14 NTV 30 # # 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 NTV CL1 C3 SING N N 1 NTV C4 C3 DOUB Y N 2 NTV C4 C5 SING Y N 3 NTV C3 C2 SING Y N 4 NTV C5 C6 DOUB Y N 5 NTV C2 C1 SING N N 6 NTV C2 C7 DOUB Y N 7 NTV C6 C7 SING Y N 8 NTV C7 N1 SING N N 9 NTV N1 C8 SING N N 10 NTV C12 C11 SING N N 11 NTV C12 O2 SING N N 12 NTV C11 C10 SING N N 13 NTV C8 O1 DOUB N N 14 NTV C8 C9 SING N N 15 NTV O2 C9 SING N N 16 NTV C9 C10 SING N N 17 NTV N1 H1 SING N N 18 NTV C4 H2 SING N N 19 NTV C5 H3 SING N N 20 NTV C6 H4 SING N N 21 NTV C10 H5 SING N N 22 NTV C10 H6 SING N N 23 NTV C1 H7 SING N N 24 NTV C1 H8 SING N N 25 NTV C1 H9 SING N N 26 NTV C11 H10 SING N N 27 NTV C11 H11 SING N N 28 NTV C12 H12 SING N N 29 NTV C12 H13 SING N N 30 NTV C9 H14 SING N N 31 # # 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 NTV SMILES ACDLabs 12.01 "N(C(=O)C1CCCO1)c2cccc(c2C)Cl" NTV InChI InChI 1.03 "InChI=1S/C12H14ClNO2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1" NTV InChIKey InChI 1.03 BKWNJEPRFSSIFE-NSHDSACASA-N NTV SMILES_CANONICAL CACTVS 3.385 "Cc1c(Cl)cccc1NC(=O)[C@@H]2CCCO2" NTV SMILES CACTVS 3.385 "Cc1c(Cl)cccc1NC(=O)[CH]2CCCO2" NTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1Cl)NC(=O)[C@@H]2CCCO2" NTV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1Cl)NC(=O)C2CCCO2" # # 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 NTV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide" NTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-(3-chloranyl-2-methyl-phenyl)oxolane-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTV "Create component" 2019-05-28 RCSB NTV "Initial release" 2019-08-07 RCSB ##