data_IN7 # _chem_comp.id IN7 _chem_comp.name "[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 374.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IN7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1B8Y _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 IN7 C1 C1 C 0 1 Y N N 16.437 8.111 18.835 -1.090 -0.076 -0.177 C1 IN7 1 IN7 C2 C2 C 0 1 Y N N 16.408 8.484 20.198 -1.482 -1.187 0.558 C2 IN7 2 IN7 C3 C3 C 0 1 Y N N 15.900 7.609 21.162 -1.536 -1.116 1.936 C3 IN7 3 IN7 C7 C7 C 0 1 N N N 18.007 9.230 15.615 0.152 -1.228 -3.423 C7 IN7 4 IN7 C6 C6 C 0 1 Y N N 15.904 6.860 18.439 -0.754 1.102 0.475 C6 IN7 5 IN7 O2 O2 O 0 1 N N N 15.064 3.873 21.582 -2.171 -0.880 4.743 O2 IN7 6 IN7 C4 C4 C 0 1 Y N N 15.457 6.339 20.764 -1.201 0.058 2.583 C4 IN7 7 IN7 C5 C5 C 0 1 Y N N 15.399 5.967 19.406 -0.816 1.168 1.853 C5 IN7 8 IN7 O3 O3 O 0 1 N N N 11.828 7.358 21.489 3.832 0.375 4.995 O3 IN7 9 IN7 S S S 0 1 N N N 15.020 5.220 22.064 -1.272 0.144 4.342 S IN7 10 IN7 C11 C11 C 0 1 N N N 18.583 10.551 16.106 0.536 0.133 -4.009 C11 IN7 11 IN7 C13 C13 C 0 1 N N N 18.630 10.878 17.589 -0.497 1.174 -3.567 C13 IN7 12 IN7 C15 C15 C 0 1 N N N 17.454 10.317 18.362 -0.591 1.172 -2.040 C15 IN7 13 IN7 N1 N1 N 0 1 N N N 16.967 8.994 17.917 -1.033 -0.144 -1.571 N1 IN7 14 IN7 C18 C18 C 0 1 N N N 16.852 8.725 16.473 0.024 -1.104 -1.903 C18 IN7 15 IN7 C10 C10 C 0 1 Y N N 20.667 13.004 13.298 0.588 -0.108 -8.274 C10 IN7 16 IN7 C12 C12 C 0 1 Y N N 21.251 12.738 14.549 1.734 0.249 -7.588 C12 IN7 17 IN7 C14 C14 C 0 1 Y N N 20.546 11.945 15.480 1.717 0.327 -6.208 C14 IN7 18 IN7 C16 C16 C 0 1 Y N N 19.270 11.432 15.151 0.554 0.048 -5.514 C16 IN7 19 IN7 C17 C17 C 0 1 Y N N 18.677 11.729 13.901 -0.589 -0.314 -6.199 C17 IN7 20 IN7 C19 C19 C 0 1 Y N N 19.387 12.512 12.965 -0.573 -0.388 -7.580 C19 IN7 21 IN7 O1 O1 O 0 1 N N N 15.768 5.602 23.211 -1.406 1.524 4.656 O1 IN7 22 IN7 N2 N2 N 0 1 N N N 13.427 5.473 22.658 0.212 -0.306 4.920 N2 IN7 23 IN7 C8 C8 C 0 1 N N N 12.239 5.045 21.960 1.406 0.453 4.544 C8 IN7 24 IN7 C9 C9 C 0 1 N N N 11.814 6.106 21.018 2.618 -0.158 5.198 C9 IN7 25 IN7 O4 O4 O 0 1 N N N 11.515 5.816 19.915 2.496 -1.130 5.906 O4 IN7 26 IN7 H2 H2 H 0 1 N N N 16.786 9.470 20.513 -1.744 -2.105 0.053 H2 IN7 27 IN7 H3 H3 H 0 1 N N N 15.849 7.915 22.220 -1.841 -1.979 2.509 H3 IN7 28 IN7 H71 1H7 H 0 1 N N N 17.704 9.301 14.544 -0.800 -1.550 -3.843 H71 IN7 29 IN7 H72 2H7 H 0 1 N N N 18.805 8.456 15.528 0.924 -1.959 -3.665 H72 IN7 30 IN7 H6 H6 H 0 1 N N N 15.882 6.579 17.372 -0.448 1.968 -0.093 H6 IN7 31 IN7 H5 H5 H 0 1 N N N 14.967 4.997 19.106 -0.555 2.084 2.362 H5 IN7 32 IN7 HO3 HO3 H 0 1 N N N 11.555 8.038 20.884 4.610 -0.017 5.414 HO3 IN7 33 IN7 H11 H11 H 0 1 N N N 17.563 11.001 16.073 1.522 0.422 -3.646 H11 IN7 34 IN7 H131 1H13 H 0 0 N N N 19.594 10.545 18.038 -1.469 0.924 -3.992 H131 IN7 35 IN7 H132 2H13 H 0 0 N N N 18.722 11.977 17.749 -0.190 2.161 -3.912 H132 IN7 36 IN7 H151 1H15 H 0 0 N N N 17.693 10.287 19.450 -1.306 1.930 -1.720 H151 IN7 37 IN7 H152 2H15 H 0 0 N N N 16.614 11.050 18.362 0.387 1.398 -1.617 H152 IN7 38 IN7 H181 1H18 H 0 0 N N N 15.886 9.126 16.086 0.971 -0.758 -1.487 H181 IN7 39 IN7 H182 2H18 H 0 0 N N N 16.696 7.634 16.299 -0.222 -2.077 -1.480 H182 IN7 40 IN7 H10 H10 H 0 1 N N N 21.223 13.610 12.563 0.601 -0.168 -9.352 H10 IN7 41 IN7 H12 H12 H 0 1 N N N 22.246 13.144 14.796 2.642 0.467 -8.130 H12 IN7 42 IN7 H14 H14 H 0 1 N N N 20.992 11.726 16.464 2.612 0.606 -5.672 H14 IN7 43 IN7 H17 H17 H 0 1 N N N 17.668 11.353 13.658 -1.497 -0.532 -5.657 H17 IN7 44 IN7 H19 H19 H 0 1 N N N 18.944 12.737 11.980 -1.468 -0.667 -8.116 H19 IN7 45 IN7 HN2 HN2 H 0 1 N N N 13.327 6.471 22.839 0.290 -1.074 5.508 HN2 IN7 46 IN7 H81 1H8 H 0 1 N N N 12.378 4.061 21.453 1.298 1.486 4.874 H81 IN7 47 IN7 H82 2H8 H 0 1 N N N 11.422 4.749 22.658 1.527 0.428 3.461 H82 IN7 48 # 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 IN7 C1 C2 DOUB Y N 1 IN7 C1 C6 SING Y N 2 IN7 C1 N1 SING N N 3 IN7 C2 C3 SING Y N 4 IN7 C2 H2 SING N N 5 IN7 C3 C4 DOUB Y N 6 IN7 C3 H3 SING N N 7 IN7 C7 C11 SING N N 8 IN7 C7 C18 SING N N 9 IN7 C7 H71 SING N N 10 IN7 C7 H72 SING N N 11 IN7 C6 C5 DOUB Y N 12 IN7 C6 H6 SING N N 13 IN7 O2 S DOUB N N 14 IN7 C4 C5 SING Y N 15 IN7 C4 S SING N N 16 IN7 C5 H5 SING N N 17 IN7 O3 C9 SING N N 18 IN7 O3 HO3 SING N N 19 IN7 S O1 DOUB N N 20 IN7 S N2 SING N N 21 IN7 C11 C13 SING N N 22 IN7 C11 C16 SING N N 23 IN7 C11 H11 SING N N 24 IN7 C13 C15 SING N N 25 IN7 C13 H131 SING N N 26 IN7 C13 H132 SING N N 27 IN7 C15 N1 SING N N 28 IN7 C15 H151 SING N N 29 IN7 C15 H152 SING N N 30 IN7 N1 C18 SING N N 31 IN7 C18 H181 SING N N 32 IN7 C18 H182 SING N N 33 IN7 C10 C12 DOUB Y N 34 IN7 C10 C19 SING Y N 35 IN7 C10 H10 SING N N 36 IN7 C12 C14 SING Y N 37 IN7 C12 H12 SING N N 38 IN7 C14 C16 DOUB Y N 39 IN7 C14 H14 SING N N 40 IN7 C16 C17 SING Y N 41 IN7 C17 C19 DOUB Y N 42 IN7 C17 H17 SING N N 43 IN7 C19 H19 SING N N 44 IN7 N2 C8 SING N N 45 IN7 N2 HN2 SING N N 46 IN7 C8 C9 SING N N 47 IN7 C8 H81 SING N N 48 IN7 C8 H82 SING N N 49 IN7 C9 O4 DOUB N N 50 # 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 IN7 SMILES ACDLabs 10.04 "O=C(O)CNS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3" IN7 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3" IN7 SMILES CACTVS 3.341 "OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3" IN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O" IN7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O" IN7 InChI InChI 1.03 "InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)" IN7 InChIKey InChI 1.03 GNSLACGSDSJAIQ-UHFFFAOYSA-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 IN7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine" IN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]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 IN7 "Create component" 1999-10-07 RCSB IN7 "Modify descriptor" 2011-06-04 RCSB #