data_BL1 # _chem_comp.id BL1 _chem_comp.name "4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Indapamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-11 _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 365.835 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BL1 _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 3BL1 _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 BL1 OAW OAW O 0 1 N N N -7.468 0.916 16.985 4.897 1.572 -0.424 OAW BL1 1 BL1 SAX SAX S 0 1 N N N -6.051 1.125 16.911 4.099 1.162 0.678 SAX BL1 2 BL1 NAS NAS N 0 1 N N N -5.454 -0.063 16.353 5.070 0.220 1.633 NAS BL1 3 BL1 OAV OAV O 0 1 N N N -5.583 1.307 18.415 3.446 2.077 1.548 OAV BL1 4 BL1 CAO CAO C 0 1 Y N N -5.700 2.341 15.852 2.842 0.117 0.021 CAO BL1 5 BL1 CAM CAM C 0 1 Y N N -5.188 2.111 14.556 1.524 0.324 0.368 CAM BL1 6 BL1 CAJ CAJ C 0 1 Y N N -5.906 3.672 16.168 3.179 -0.909 -0.847 CAJ BL1 7 BL1 CLAQ CLAQ CL 0 0 N N N -6.572 4.052 17.768 4.840 -1.160 -1.284 CLAQ BL1 8 BL1 CAC CAC C 0 1 Y N N -5.629 4.703 15.259 2.197 -1.734 -1.367 CAC BL1 9 BL1 CAN CAN C 0 1 Y N N -5.104 4.440 13.993 0.875 -1.540 -1.024 CAN BL1 10 BL1 CAL CAL C 0 1 Y N N -4.861 3.126 13.617 0.528 -0.501 -0.158 CAL BL1 11 BL1 CAK CAK C 0 1 N N N -4.349 2.716 12.230 -0.886 -0.288 0.215 CAK BL1 12 BL1 OAU OAU O 0 1 N N N -4.567 1.547 11.912 -1.186 0.617 0.969 OAU BL1 13 BL1 NAR NAR N 0 1 N N N -3.759 3.371 11.213 -1.843 -1.096 -0.281 NAR BL1 14 BL1 NAT NAT N 0 1 N N N -3.242 4.644 10.864 -3.184 -0.894 0.072 NAT BL1 15 BL1 CAI CAI C 0 1 N N S -2.003 4.716 10.083 -3.937 -1.722 1.017 CAI BL1 16 BL1 CAP CAP C 0 1 N N N -2.177 4.075 8.711 -3.283 -1.680 2.399 CAP BL1 17 BL1 CAA CAA C 0 1 Y N N -3.783 5.912 11.112 -3.995 0.130 -0.420 CAA BL1 18 BL1 CAB CAB C 0 1 Y N N -2.952 6.864 10.583 -5.273 0.072 0.113 CAB BL1 19 BL1 CAF CAF C 0 1 N N N -1.747 6.229 9.923 -5.341 -1.098 1.069 CAF BL1 20 BL1 CAD CAD C 0 1 Y N N -4.971 6.267 11.760 -3.686 1.143 -1.331 CAD BL1 21 BL1 CAH CAH C 0 1 Y N N -5.292 7.630 11.868 -4.642 2.069 -1.691 CAH BL1 22 BL1 CAG CAG C 0 1 Y N N -4.425 8.599 11.325 -5.914 2.002 -1.152 CAG BL1 23 BL1 CAE CAE C 0 1 Y N N -3.234 8.231 10.673 -6.227 1.001 -0.251 CAE BL1 24 BL1 H1AS H1AS H 0 0 N N N -5.316 0.063 15.371 5.829 0.614 2.091 H1AS BL1 25 BL1 H2AS H2AS H 0 0 N N N -4.573 -0.232 16.795 4.880 -0.725 1.735 H2AS BL1 26 BL1 HAM HAM H 0 1 N N N -5.033 1.085 14.256 1.262 1.124 1.046 HAM BL1 27 BL1 HAC HAC H 0 1 N N N -5.827 5.725 15.546 2.466 -2.532 -2.044 HAC BL1 28 BL1 HAN HAN H 0 1 N N N -4.889 5.251 13.313 0.110 -2.184 -1.430 HAN BL1 29 BL1 HNAR HNAR H 0 0 N N N -3.647 2.747 10.440 -1.604 -1.818 -0.883 HNAR BL1 30 BL1 HAI HAI H 0 1 N N N -1.176 4.183 10.574 -3.993 -2.750 0.657 HAI BL1 31 BL1 H1AP H1AP H 0 0 N N N -2.219 4.860 7.942 -3.243 -0.649 2.750 H1AP BL1 32 BL1 H2AP H2AP H 0 0 N N N -1.327 3.408 8.508 -3.868 -2.279 3.097 H2AP BL1 33 BL1 H3AP H3AP H 0 0 N N N -3.111 3.495 8.694 -2.272 -2.081 2.335 H3AP BL1 34 BL1 H1AF H1AF H 0 0 N N N -0.811 6.534 10.414 -6.090 -1.816 0.734 H1AF BL1 35 BL1 H2AF H2AF H 0 0 N N N -1.628 6.532 8.872 -5.568 -0.756 2.079 H2AF BL1 36 BL1 HAD HAD H 0 1 N N N -5.626 5.511 12.168 -2.695 1.201 -1.755 HAD BL1 37 BL1 HAH HAH H 0 1 N N N -6.201 7.935 12.366 -4.397 2.850 -2.395 HAH BL1 38 BL1 HAG HAG H 0 1 N N N -4.680 9.645 11.411 -6.661 2.728 -1.436 HAG BL1 39 BL1 HAE HAE H 0 1 N N N -2.566 8.972 10.260 -7.220 0.947 0.170 HAE BL1 40 # # 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 BL1 CAP CAI SING N N 1 BL1 CAF CAI SING N N 2 BL1 CAF CAB SING N N 3 BL1 CAI NAT SING N N 4 BL1 CAB CAE DOUB Y N 5 BL1 CAB CAA SING Y N 6 BL1 CAE CAG SING Y N 7 BL1 NAT CAA SING N N 8 BL1 NAT NAR SING N N 9 BL1 CAA CAD DOUB Y N 10 BL1 NAR CAK SING N N 11 BL1 CAG CAH DOUB Y N 12 BL1 CAD CAH SING Y N 13 BL1 OAU CAK DOUB N N 14 BL1 CAK CAL SING N N 15 BL1 CAL CAN DOUB Y N 16 BL1 CAL CAM SING Y N 17 BL1 CAN CAC SING Y N 18 BL1 CAM CAO DOUB Y N 19 BL1 CAC CAJ DOUB Y N 20 BL1 CAO CAJ SING Y N 21 BL1 CAO SAX SING N N 22 BL1 CAJ CLAQ SING N N 23 BL1 NAS SAX SING N N 24 BL1 SAX OAW DOUB N N 25 BL1 SAX OAV DOUB N N 26 BL1 NAS H1AS SING N N 27 BL1 NAS H2AS SING N N 28 BL1 CAM HAM SING N N 29 BL1 CAC HAC SING N N 30 BL1 CAN HAN SING N N 31 BL1 NAR HNAR SING N N 32 BL1 CAI HAI SING N N 33 BL1 CAP H1AP SING N N 34 BL1 CAP H2AP SING N N 35 BL1 CAP H3AP SING N N 36 BL1 CAF H1AF SING N N 37 BL1 CAF H2AF SING N N 38 BL1 CAD HAD SING N N 39 BL1 CAH HAH SING N N 40 BL1 CAG HAG SING N N 41 BL1 CAE HAE SING N N 42 # # 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 BL1 SMILES ACDLabs 10.04 "O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)NN3c2ccccc2CC3C" BL1 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O" BL1 SMILES CACTVS 3.341 "C[CH]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O" BL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl" BL1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl" BL1 InChI InChI 1.03 "InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1" BL1 InChIKey InChI 1.03 NDDAHWYSQHTHNT-JTQLQIEISA-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 BL1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide" BL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-chloro-N-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-sulfamoyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BL1 "Create component" 2007-12-11 RCSB BL1 "Modify aromatic_flag" 2011-06-04 RCSB BL1 "Modify descriptor" 2011-06-04 RCSB BL1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BL1 _pdbx_chem_comp_synonyms.name Indapamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##