data_5WS # _chem_comp.id 5WS _chem_comp.name "~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 266.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WS _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 5FE9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5WS CAA C1 C 0 1 N N N 0.972 49.840 69.906 -3.461 2.723 -0.316 CAA 5WS 1 5WS CAL C2 C 0 1 N N N 0.659 48.754 69.040 -2.965 1.308 -0.165 CAL 5WS 2 5WS CAI C3 C 0 1 N N N 0.753 47.445 69.529 -3.817 0.263 -0.305 CAI 5WS 3 5WS CAN C4 C 0 1 N N N 0.451 46.342 68.722 -3.351 -1.060 -0.164 CAN 5WS 4 5WS OAD O1 O 0 1 N N N 0.551 45.218 69.208 -4.131 -1.988 -0.294 OAD 5WS 5 5WS NAQ N1 N 0 1 N N N 0.060 46.508 67.442 -2.058 -1.315 0.111 NAQ 5WS 6 5WS CAB C5 C 0 1 N N N -0.247 45.279 66.636 -1.602 -2.700 0.251 CAB 5WS 7 5WS CAP C6 C 0 1 Y N N -0.051 47.788 66.904 -1.159 -0.278 0.261 CAP 5WS 8 5WS CAJ C7 C 0 1 Y N N -0.464 47.999 65.565 0.175 -0.533 0.545 CAJ 5WS 9 5WS CAO C8 C 0 1 Y N N 0.245 48.937 67.701 -1.599 1.053 0.120 CAO 5WS 10 5WS CAH C9 C 0 1 Y N N 0.126 50.225 67.143 -0.688 2.108 0.273 CAH 5WS 11 5WS CAG C10 C 0 1 Y N N -0.290 50.388 65.819 0.618 1.842 0.556 CAG 5WS 12 5WS CAM C11 C 0 1 Y N N -0.586 49.279 65.021 1.060 0.524 0.692 CAM 5WS 13 5WS NAK N2 N 0 1 N N N -0.984 49.438 63.746 2.399 0.270 0.976 NAK 5WS 14 5WS SAR S1 S 0 1 N N N 0.212 49.395 62.498 3.408 -0.285 -0.214 SAR 5WS 15 5WS OAE O2 O 0 1 N N N 1.546 49.905 63.069 4.669 -0.415 0.428 OAE 5WS 16 5WS OAF O3 O 0 1 N N N 0.384 47.974 61.915 2.734 -1.419 -0.743 OAF 5WS 17 5WS CAC C12 C 0 1 N N N -0.309 50.481 61.178 3.450 1.057 -1.434 CAC 5WS 18 5WS H1 H1 H 0 1 N N N 1.267 49.451 70.891 -4.528 2.712 -0.536 H1 5WS 19 5WS H2 H2 H 0 1 N N N 1.802 50.422 69.479 -3.287 3.270 0.611 H2 5WS 20 5WS H3 H3 H 0 1 N N N 0.089 50.487 70.017 -2.927 3.210 -1.131 H3 5WS 21 5WS H4 H4 H 0 1 N N N 1.065 47.283 70.550 -4.859 0.445 -0.526 H4 5WS 22 5WS H5 H5 H 0 1 N N N -0.093 44.384 67.257 -2.444 -3.376 0.100 H5 5WS 23 5WS H6 H6 H 0 1 N N N -1.293 45.314 66.298 -0.833 -2.906 -0.492 H6 5WS 24 5WS H7 H7 H 0 1 N N N 0.420 45.238 65.762 -1.192 -2.848 1.250 H7 5WS 25 5WS H8 H8 H 0 1 N N N -0.691 47.143 64.946 0.523 -1.550 0.651 H8 5WS 26 5WS H9 H9 H 0 1 N N N 0.358 51.093 67.743 -1.021 3.129 0.165 H9 5WS 27 5WS H10 H10 H 0 1 N N N -0.384 51.382 65.407 1.318 2.656 0.673 H10 5WS 28 5WS H11 H11 H 0 1 N N N -1.440 50.326 63.688 2.741 0.418 1.872 H11 5WS 29 5WS H12 H12 H 0 1 N N N -0.438 51.500 61.571 4.149 0.802 -2.230 H12 5WS 30 5WS H13 H13 H 0 1 N N N 0.454 50.487 60.386 2.454 1.196 -1.855 H13 5WS 31 5WS H14 H14 H 0 1 N N N -1.264 50.124 60.765 3.772 1.978 -0.949 H14 5WS 32 # 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 5WS CAC SAR SING N N 1 5WS OAF SAR DOUB N N 2 5WS SAR OAE DOUB N N 3 5WS SAR NAK SING N N 4 5WS NAK CAM SING N N 5 5WS CAM CAJ DOUB Y N 6 5WS CAM CAG SING Y N 7 5WS CAJ CAP SING Y N 8 5WS CAG CAH DOUB Y N 9 5WS CAB NAQ SING N N 10 5WS CAP NAQ SING N N 11 5WS CAP CAO DOUB Y N 12 5WS CAH CAO SING Y N 13 5WS NAQ CAN SING N N 14 5WS CAO CAL SING N N 15 5WS CAN OAD DOUB N N 16 5WS CAN CAI SING N N 17 5WS CAL CAI DOUB N N 18 5WS CAL CAA SING N N 19 5WS CAA H1 SING N N 20 5WS CAA H2 SING N N 21 5WS CAA H3 SING N N 22 5WS CAI H4 SING N N 23 5WS CAB H5 SING N N 24 5WS CAB H6 SING N N 25 5WS CAB H7 SING N N 26 5WS CAJ H8 SING N N 27 5WS CAH H9 SING N N 28 5WS CAG H10 SING N N 29 5WS NAK H11 SING N N 30 5WS CAC H12 SING N N 31 5WS CAC H13 SING N N 32 5WS CAC H14 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 5WS InChI InChI 1.03 "InChI=1S/C12H14N2O3S/c1-8-6-12(15)14(2)11-7-9(4-5-10(8)11)13-18(3,16)17/h4-7,13H,1-3H3" 5WS InChIKey InChI 1.03 LJTKZAIXTKZSBU-UHFFFAOYSA-N 5WS SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12" 5WS SMILES CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12" 5WS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)NS(=O)(=O)C)C" 5WS SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)NS(=O)(=O)C)C" # 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 5WS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WS "Create component" 2015-12-17 EBI 5WS "Initial release" 2016-01-13 RCSB #