data_29W # _chem_comp.id 29W _chem_comp.name "(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 402.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29W _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 4MQ6 _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 29W O O O 0 1 N N N 18.221 12.251 -0.804 1.219 -4.314 1.042 O 29W 1 29W C C C 0 1 N N N 18.562 11.076 -0.960 1.489 -3.116 0.500 C 29W 2 29W OXT OXT O 0 1 N N N 19.714 10.600 -0.915 1.868 -3.043 -0.646 OXT 29W 3 29W CA CA C 0 1 N N N 17.561 10.099 -1.375 1.319 -1.862 1.319 CA 29W 4 29W N N N 0 1 Y N N 16.102 10.411 -1.338 1.675 -0.697 0.506 N 29W 5 29W CAZ CAZ C 0 1 Y N N 15.298 10.316 -2.433 2.908 -0.084 0.478 CAZ 29W 6 29W CAM CAM C 0 1 Y N N 15.642 10.054 -3.754 4.107 -0.334 1.138 CAM 29W 7 29W CAL CAL C 0 1 Y N N 14.631 10.019 -4.711 5.201 0.468 0.904 CAL 29W 8 29W CAV CAV C 0 1 Y N N 13.293 10.196 -4.326 5.122 1.533 0.009 CAV 29W 9 29W OAR OAR O 0 1 N N N 12.383 10.116 -5.373 6.213 2.315 -0.210 OAR 29W 10 29W CAA CAA C 0 1 N N N 11.078 9.718 -4.983 7.402 1.986 0.511 CAA 29W 11 29W CAN CAN C 0 1 Y N N 12.984 10.489 -2.960 3.944 1.798 -0.657 CAN 29W 12 29W CAY CAY C 0 1 Y N N 14.007 10.509 -2.032 2.822 0.990 -0.429 CAY 29W 13 29W CAO CAO C 0 1 Y N N 14.046 10.725 -0.669 1.501 0.998 -0.938 CAO 29W 14 29W CAX CAX C 0 1 Y N N 15.353 10.626 -0.246 0.830 -0.034 -0.363 CAX 29W 15 29W CAT CAT C 0 1 N N N 15.872 10.783 1.031 -0.575 -0.386 -0.621 CAT 29W 16 29W OAD OAD O 0 1 N N N 16.957 10.345 1.409 -1.106 -1.276 0.017 OAD 29W 17 29W NAQ NAQ N 0 1 N N N 15.177 11.481 1.857 -1.273 0.276 -1.564 NAQ 29W 18 29W SBB SBB S 0 1 N N N 15.661 11.686 3.436 -2.887 -0.033 -1.769 SBB 29W 19 29W OAE OAE O 0 1 N N N 15.240 12.938 3.911 -3.335 0.837 -2.800 OAE 29W 20 29W OAF OAF O 0 1 N N N 17.145 11.929 3.735 -3.020 -1.447 -1.832 OAF 29W 21 29W CAW CAW C 0 1 Y N N 15.152 10.492 4.277 -3.707 0.478 -0.296 CAW 29W 22 29W CAJ CAJ C 0 1 Y N N 13.809 10.319 4.357 -4.179 1.772 -0.181 CAJ 29W 23 29W CAH CAH C 0 1 Y N N 13.324 9.254 5.194 -4.822 2.174 0.975 CAH 29W 24 29W CAU CAU C 0 1 Y N N 14.212 8.453 5.945 -4.994 1.281 2.016 CAU 29W 25 29W CAB CAB C 0 1 N N N 13.741 7.402 6.747 -5.694 1.718 3.277 CAB 29W 26 29W CAI CAI C 0 1 Y N N 15.611 8.671 5.803 -4.523 -0.014 1.901 CAI 29W 27 29W CAK CAK C 0 1 Y N N 16.090 9.720 4.998 -3.883 -0.416 0.744 CAK 29W 28 29W H1 H1 H 0 1 N N N 18.989 12.784 -0.635 1.343 -5.089 0.478 H1 29W 29 29W H2 H2 H 0 1 N N N 17.705 9.216 -0.735 0.282 -1.777 1.642 H2 29W 30 29W H3 H3 H 0 1 N N N 17.796 9.838 -2.418 1.970 -1.908 2.192 H3 29W 31 29W H4 H4 H 0 1 N N N 16.671 9.881 -4.032 4.179 -1.156 1.834 H4 29W 32 29W H5 H5 H 0 1 N N N 14.877 9.856 -5.750 6.130 0.269 1.419 H5 29W 33 29W H6 H6 H 0 1 N N N 10.426 9.681 -5.868 8.194 2.686 0.245 H6 29W 34 29W H7 H7 H 0 1 N N N 11.122 8.722 -4.518 7.207 2.048 1.582 H7 29W 35 29W H8 H8 H 0 1 N N N 10.674 10.443 -4.260 7.713 0.972 0.257 H8 29W 36 29W H9 H9 H 0 1 N N N 11.967 10.691 -2.659 3.887 2.624 -1.350 H9 29W 37 29W H10 H10 H 0 1 N N N 13.194 10.936 -0.040 1.100 1.696 -1.658 H10 29W 38 29W H11 H11 H 0 1 N N N 14.329 11.909 1.545 -0.831 0.933 -2.123 H11 29W 39 29W H12 H12 H 0 1 N N N 13.129 10.957 3.812 -4.045 2.470 -0.994 H12 29W 40 29W H13 H13 H 0 1 N N N 12.262 9.064 5.249 -5.191 3.185 1.065 H13 29W 41 29W H14 H14 H 0 1 N N N 13.670 6.484 6.145 -6.764 1.531 3.181 H14 29W 42 29W H15 H15 H 0 1 N N N 14.437 7.239 7.583 -5.301 1.157 4.124 H15 29W 43 29W H16 H16 H 0 1 N N N 12.747 7.659 7.142 -5.525 2.783 3.436 H16 29W 44 29W H17 H17 H 0 1 N N N 16.309 8.027 6.317 -4.657 -0.712 2.714 H17 29W 45 29W H18 H18 H 0 1 N N N 17.147 9.930 4.933 -3.518 -1.429 0.652 H18 29W 46 # # 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 29W OAR CAA SING N N 1 29W OAR CAV SING N N 2 29W CAL CAV DOUB Y N 3 29W CAL CAM SING Y N 4 29W CAV CAN SING Y N 5 29W CAM CAZ DOUB Y N 6 29W CAN CAY DOUB Y N 7 29W CAZ CAY SING Y N 8 29W CAZ N SING Y N 9 29W CAY CAO SING Y N 10 29W CA N SING N N 11 29W CA C SING N N 12 29W N CAX SING Y N 13 29W C OXT DOUB N N 14 29W C O SING N N 15 29W CAO CAX DOUB Y N 16 29W CAX CAT SING N N 17 29W CAT OAD DOUB N N 18 29W CAT NAQ SING N N 19 29W NAQ SBB SING N N 20 29W SBB OAF DOUB N N 21 29W SBB OAE DOUB N N 22 29W SBB CAW SING N N 23 29W CAW CAJ DOUB Y N 24 29W CAW CAK SING Y N 25 29W CAJ CAH SING Y N 26 29W CAK CAI DOUB Y N 27 29W CAH CAU DOUB Y N 28 29W CAI CAU SING Y N 29 29W CAU CAB SING N N 30 29W O H1 SING N N 31 29W CA H2 SING N N 32 29W CA H3 SING N N 33 29W CAM H4 SING N N 34 29W CAL H5 SING N N 35 29W CAA H6 SING N N 36 29W CAA H7 SING N N 37 29W CAA H8 SING N N 38 29W CAN H9 SING N N 39 29W CAO H10 SING N N 40 29W NAQ H11 SING N N 41 29W CAJ H12 SING N N 42 29W CAH H13 SING N N 43 29W CAB H14 SING N N 44 29W CAB H15 SING N N 45 29W CAB H16 SING N N 46 29W CAI H17 SING N N 47 29W CAK H18 SING N N 48 # # 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 29W SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" 29W InChI InChI 1.03 "InChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(25,26)20-19(24)17-10-13-9-14(27-2)5-8-16(13)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)" 29W InChIKey InChI 1.03 YJQRXPOQBVGZLN-UHFFFAOYSA-N 29W SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3" 29W SMILES CACTVS 3.385 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3" 29W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" 29W SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" # # 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 29W "SYSTEMATIC NAME" ACDLabs 12.01 "(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" 29W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-methoxy-2-[(4-methylphenyl)sulfonylcarbamoyl]indol-1-yl]ethanoic 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 29W "Create component" 2013-09-16 RCSB 29W "Initial release" 2014-08-27 RCSB 29W "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 29W _pdbx_chem_comp_synonyms.name "2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##