data_N7V # _chem_comp.id N7V _chem_comp.name "3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-06 _chem_comp.pdbx_modified_date 2020-05-01 _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 363.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7V _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 6OUJ _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 N7V C01 C1 C 0 1 Y N N -3.594 4.226 14.779 1.263 -0.986 -0.066 C01 N7V 1 N7V C02 C2 C 0 1 Y N N -4.806 4.852 14.864 1.642 -1.949 0.868 C02 N7V 2 N7V C03 C3 C 0 1 Y N N -5.894 4.078 15.471 2.841 -1.812 1.549 C03 N7V 3 N7V C04 C4 C 0 1 Y N N -5.503 2.757 15.838 3.655 -0.724 1.299 C04 N7V 4 N7V C05 C5 C 0 1 Y N N -4.300 2.288 15.712 3.277 0.232 0.372 C05 N7V 5 N7V C06 C6 C 0 1 Y N N -3.355 2.985 15.201 2.084 0.103 -0.312 C06 N7V 6 N7V N07 N1 N 0 1 N N N -2.622 4.969 14.235 0.032 -1.393 -0.581 N07 N7V 7 N7V C08 C7 C 0 1 N N N -3.190 6.115 13.972 -0.299 -2.549 0.027 C08 N7V 8 N7V O09 O1 O 0 1 N N N -4.475 6.053 14.339 0.662 -2.886 0.901 O09 N7V 9 N7V S10 S1 S 0 1 N N N -5.875 1.191 16.646 4.322 1.617 0.062 S10 N7V 10 N7V O11 O2 O 0 1 N N N -5.381 1.237 17.937 3.486 2.642 -0.456 O11 N7V 11 N7V O12 O3 O 0 1 N N N -7.263 1.137 16.690 5.125 1.781 1.223 O12 N7V 12 N7V N13 N2 N 0 1 N N N -5.138 -0.194 16.038 5.352 1.189 -1.162 N13 N7V 13 N7V O14 O4 O 0 1 N N N -2.538 6.959 13.493 -1.313 -3.187 -0.182 O14 N7V 14 N7V C15 C8 C 0 1 N N S -1.218 4.517 14.012 -0.757 -0.692 -1.597 C15 N7V 15 N7V C16 C9 C 0 1 Y N N -0.973 4.205 12.542 -2.003 -0.128 -0.965 C16 N7V 16 N7V C17 C10 C 0 1 N N N -0.589 3.430 14.835 -1.145 -1.671 -2.707 C17 N7V 17 N7V C18 C11 C 0 1 Y N N 0.163 4.742 12.008 -2.601 0.997 -1.500 C18 N7V 18 N7V C19 C12 C 0 1 Y N N 0.483 4.608 10.691 -3.745 1.514 -0.919 C19 N7V 19 N7V C20 C13 C 0 1 Y N N -0.330 3.892 9.926 -4.290 0.905 0.195 C20 N7V 20 N7V C21 C14 C 0 1 Y N N -1.476 3.391 10.432 -3.693 -0.221 0.729 C21 N7V 21 N7V C22 C15 C 0 1 Y N N -1.831 3.511 11.749 -2.552 -0.740 0.147 C22 N7V 22 N7V N23 N3 N 1 1 N N N -0.032 3.822 8.529 -5.514 1.459 0.817 N23 N7V 23 N7V O24 O5 O -1 1 N N N -0.912 3.701 7.831 -6.041 2.451 0.346 O24 N7V 24 N7V O25 O6 O 0 1 N N N 1.213 4.107 7.972 -5.995 0.922 1.799 O25 N7V 25 N7V H1 H1 H 0 1 N N N -6.889 4.469 15.624 3.140 -2.555 2.274 H1 N7V 26 N7V H2 H2 H 0 1 N N N -2.363 2.567 15.112 1.791 0.849 -1.036 H2 N7V 27 N7V H5 H5 H 0 1 N N N -5.664 -0.999 16.311 5.294 0.306 -1.559 H5 N7V 28 N7V H6 H6 H 0 1 N N N -5.102 -0.142 15.040 6.014 1.822 -1.483 H6 N7V 29 N7V H7 H7 H 0 1 N N N -0.603 5.407 14.210 -0.165 0.120 -2.020 H7 N7V 30 N7V H8 H8 H 0 1 N N N 0.444 3.264 14.496 -0.244 -2.078 -3.164 H8 N7V 31 N7V H9 H9 H 0 1 N N N -0.585 3.728 15.894 -1.737 -2.483 -2.284 H9 N7V 32 N7V H10 H10 H 0 1 N N N -1.166 2.501 14.718 -1.732 -1.149 -3.463 H10 N7V 33 N7V H11 H11 H 0 1 N N N 0.832 5.293 12.653 -2.175 1.473 -2.370 H11 N7V 34 N7V H12 H12 H 0 1 N N N 1.370 5.070 10.283 -4.212 2.394 -1.337 H12 N7V 35 N7V H13 H13 H 0 1 N N N -2.147 2.869 9.765 -4.118 -0.697 1.601 H13 N7V 36 N7V H14 H14 H 0 1 N N N -2.742 3.078 12.136 -2.087 -1.622 0.562 H14 N7V 37 N7V H15 H15 H 0 1 N N N -6.259 2.103 16.248 4.589 -0.618 1.830 H15 N7V 38 # # 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 N7V C01 C02 DOUB Y N 1 N7V C01 C06 SING Y N 2 N7V C01 N07 SING N N 3 N7V C02 C03 SING Y N 4 N7V C02 O09 SING N N 5 N7V C03 C04 DOUB Y N 6 N7V C04 C05 SING Y N 7 N7V C05 C06 DOUB Y N 8 N7V C05 S10 SING N N 9 N7V N07 C08 SING N N 10 N7V N07 C15 SING N N 11 N7V C08 O09 SING N N 12 N7V C08 O14 DOUB N N 13 N7V S10 O11 DOUB N N 14 N7V S10 O12 DOUB N N 15 N7V S10 N13 SING N N 16 N7V C15 C16 SING N N 17 N7V C15 C17 SING N N 18 N7V C16 C18 DOUB Y N 19 N7V C16 C22 SING Y N 20 N7V C18 C19 SING Y N 21 N7V C19 C20 DOUB Y N 22 N7V C20 C21 SING Y N 23 N7V C20 N23 SING N N 24 N7V C21 C22 DOUB Y N 25 N7V N23 O24 SING N N 26 N7V N23 O25 DOUB N N 27 N7V C03 H1 SING N N 28 N7V C06 H2 SING N N 29 N7V N13 H5 SING N N 30 N7V N13 H6 SING N N 31 N7V C15 H7 SING N N 32 N7V C17 H8 SING N N 33 N7V C17 H9 SING N N 34 N7V C17 H10 SING N N 35 N7V C18 H11 SING N N 36 N7V C19 H12 SING N N 37 N7V C21 H13 SING N N 38 N7V C22 H14 SING N N 39 N7V C04 H15 SING N N 40 # # 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 N7V SMILES ACDLabs 12.01 "c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)[N+]([O-])=O)C)=O" N7V InChI InChI 1.03 "InChI=1S/C15H13N3O6S/c1-9(10-2-4-11(5-3-10)18(20)21)17-13-8-12(25(16,22)23)6-7-14(13)24-15(17)19/h2-9H,1H3,(H2,16,22,23)/t9-/m0/s1" N7V InChIKey InChI 1.03 VUWITMBBSGBZNQ-VIFPVBQESA-N N7V SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O" N7V SMILES CACTVS 3.385 "C[CH](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O" N7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N" N7V SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=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 N7V "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide" N7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(1~{S})-1-(4-nitrophenyl)ethyl]-2-oxidanylidene-1,3-benzoxazole-5-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N7V "Create component" 2019-05-06 RCSB N7V "Initial release" 2020-05-06 RCSB ##