data_37N # _chem_comp.id 37N _chem_comp.name "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-01 _chem_comp.pdbx_modified_date 2014-12-19 _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 372.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37N _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 4TU4 _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 37N CAP C1 C 0 1 N N N -11.922 23.662 12.564 -4.848 0.695 1.301 CAP 37N 1 37N CAK C2 C 0 1 Y N N -13.159 23.881 11.707 -4.364 -0.564 0.628 CAK 37N 2 37N CAJ C3 C 0 1 Y N N -13.361 23.360 10.396 -3.097 -0.822 0.189 CAJ 37N 3 37N CAB C4 C 0 1 Y N N -12.420 22.513 9.578 -1.904 0.058 0.259 CAB 37N 4 37N CAC C5 C 0 1 Y N N -12.525 21.127 9.497 -0.812 -0.310 1.041 CAC 37N 5 37N CAD C6 C 0 1 Y N N -11.617 20.410 8.708 0.305 0.512 1.109 CAD 37N 6 37N NAQ N1 N 0 1 N N N -11.666 18.993 8.590 1.399 0.139 1.895 NAQ 37N 7 37N SAR S1 S 0 1 N N N -13.034 18.151 8.180 2.934 0.253 1.284 SAR 37N 8 37N CAS C7 C 0 1 Y N N -13.554 18.506 6.512 3.020 -0.817 -0.113 CAS 37N 9 37N CAT C8 C 0 1 Y N N -12.708 18.205 5.441 2.809 -0.315 -1.383 CAT 37N 10 37N CAU C9 C 0 1 Y N N -13.101 18.469 4.130 2.877 -1.155 -2.479 CAU 37N 11 37N CAV C10 C 0 1 Y N N -14.342 19.033 3.885 3.155 -2.497 -2.305 CAV 37N 12 37N CAW C11 C 0 1 Y N N -15.193 19.338 4.952 3.367 -3.000 -1.034 CAW 37N 13 37N CAX C12 C 0 1 Y N N -14.804 19.074 6.264 3.305 -2.159 0.061 CAX 37N 14 37N OAY O1 O 0 1 N N N -14.087 18.358 9.136 3.070 1.576 0.784 OAY 37N 15 37N OAZ O2 O 0 1 N N N -12.828 16.734 8.364 3.799 -0.299 2.267 OAZ 37N 16 37N CAE C13 C 0 1 Y N N -10.621 21.084 8.018 0.337 1.702 0.398 CAE 37N 17 37N CAF C14 C 0 1 Y N N -10.518 22.469 8.109 -0.754 2.076 -0.388 CAF 37N 18 37N CAG C15 C 0 1 N N N -9.454 23.203 7.339 -0.721 3.344 -1.146 CAG 37N 19 37N OAH O3 O 0 1 N N N -9.311 24.455 7.406 0.364 4.140 -1.080 OAH 37N 20 37N OAI O4 O 0 1 N N N -8.736 22.540 6.564 -1.671 3.668 -1.830 OAI 37N 21 37N CAA C16 C 0 1 Y N N -11.416 23.177 8.884 -1.874 1.248 -0.460 CAA 37N 22 37N CAN C17 C 0 1 Y N N -14.663 23.884 10.034 -3.190 -2.136 -0.352 CAN 37N 23 37N CAO C18 C 0 1 N N N -15.403 23.659 8.735 -2.079 -2.934 -0.983 CAO 37N 24 37N NAM N2 N 0 1 Y N N -15.102 24.609 11.047 -4.425 -2.509 -0.193 NAM 37N 25 37N OAL O5 O 0 1 Y N N -14.233 24.602 12.025 -5.089 -1.655 0.347 OAL 37N 26 37N H1 H1 H 0 1 N N N -12.036 24.198 13.518 -5.908 0.596 1.537 H1 37N 27 37N H2 H2 H 0 1 N N N -11.798 22.587 12.761 -4.285 0.855 2.220 H2 37N 28 37N H3 H3 H 0 1 N N N -11.037 24.042 12.033 -4.703 1.543 0.633 H3 37N 29 37N H4 H4 H 0 1 N N N -13.302 20.608 10.039 -0.834 -1.236 1.597 H4 37N 30 37N H5 H5 H 0 1 N N N -11.383 18.636 9.480 1.259 -0.187 2.797 H5 37N 31 37N H6 H6 H 0 1 N N N -11.741 17.764 5.631 2.591 0.734 -1.519 H6 37N 32 37N H7 H7 H 0 1 N N N -12.440 18.235 3.308 2.711 -0.762 -3.471 H7 37N 33 37N H8 H8 H 0 1 N N N -14.652 19.237 2.871 3.207 -3.154 -3.161 H8 37N 34 37N H9 H9 H 0 1 N N N -16.159 19.781 4.758 3.584 -4.049 -0.898 H9 37N 35 37N H10 H10 H 0 1 N N N -15.467 19.308 7.084 3.470 -2.552 1.053 H10 37N 36 37N H11 H11 H 0 1 N N N -9.922 20.532 7.407 1.205 2.342 0.455 H11 37N 37 37N H12 H12 H 0 1 N N N -8.624 24.728 6.809 0.339 4.959 -1.594 H12 37N 38 37N H13 H13 H 0 1 N N N -11.337 24.252 8.951 -2.720 1.534 -1.068 H13 37N 39 37N H14 H14 H 0 1 N N N -16.365 24.193 8.763 -1.573 -3.522 -0.217 H14 37N 40 37N H15 H15 H 0 1 N N N -14.798 24.038 7.898 -2.494 -3.602 -1.738 H15 37N 41 37N H16 H16 H 0 1 N N N -15.585 22.583 8.598 -1.365 -2.256 -1.452 H16 37N 42 # 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 37N CAV CAU DOUB Y N 1 37N CAV CAW SING Y N 2 37N CAU CAT SING Y N 3 37N CAW CAX DOUB Y N 4 37N CAT CAS DOUB Y N 5 37N CAX CAS SING Y N 6 37N CAS SAR SING N N 7 37N OAI CAG DOUB N N 8 37N CAG OAH SING N N 9 37N CAG CAF SING N N 10 37N CAE CAF DOUB Y N 11 37N CAE CAD SING Y N 12 37N CAF CAA SING Y N 13 37N SAR OAZ DOUB N N 14 37N SAR NAQ SING N N 15 37N SAR OAY DOUB N N 16 37N NAQ CAD SING N N 17 37N CAD CAC DOUB Y N 18 37N CAO CAN SING N N 19 37N CAA CAB DOUB Y N 20 37N CAC CAB SING Y N 21 37N CAB CAJ SING N N 22 37N CAN CAJ SING Y N 23 37N CAN NAM DOUB Y N 24 37N CAJ CAK DOUB Y N 25 37N NAM OAL SING Y N 26 37N CAK OAL SING Y N 27 37N CAK CAP SING N N 28 37N CAP H1 SING N N 29 37N CAP H2 SING N N 30 37N CAP H3 SING N N 31 37N CAC H4 SING N N 32 37N NAQ H5 SING N N 33 37N CAT H6 SING N N 34 37N CAU H7 SING N N 35 37N CAV H8 SING N N 36 37N CAW H9 SING N N 37 37N CAX H10 SING N N 38 37N CAE H11 SING N N 39 37N OAH H12 SING N N 40 37N CAA H13 SING N N 41 37N CAO H14 SING N N 42 37N CAO H15 SING N N 43 37N CAO H16 SING N N 44 # 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 37N SMILES ACDLabs 12.01 "O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C" 37N InChI InChI 1.03 "InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)" 37N InChIKey InChI 1.03 FFWKFJNEMDSJKS-UHFFFAOYSA-N 37N SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O" 37N SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O" 37N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O" 37N SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O" # 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 37N "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid" 37N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(phenylsulfonylamino)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 37N "Create component" 2014-07-01 RCSB 37N "Modify descriptor" 2014-09-05 RCSB 37N "Initial release" 2014-12-24 RCSB #