data_9GD # _chem_comp.id 9GD _chem_comp.name "2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H39 Cl N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-01-26 _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 675.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GD _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 5ML6 _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 9GD CAK C1 C 0 1 N N N -21.183 33.873 4.096 4.106 -4.296 0.355 CAK 9GD 1 9GD CAL C2 C 0 1 N N N -22.188 34.990 4.326 3.480 -5.257 1.369 CAL 9GD 2 9GD NAM N1 N 0 1 N N N -21.922 35.528 5.679 2.023 -5.282 1.187 NAM 9GD 3 9GD CAN C3 C 0 1 N N N -22.144 34.503 6.723 1.436 -3.957 1.425 CAN 9GD 4 9GD CAO C4 C 0 1 N N N -21.195 33.322 6.531 2.001 -2.958 0.413 CAO 9GD 5 9GD CAJ C5 C 0 1 N N N -21.348 32.750 5.124 3.523 -2.895 0.560 CAJ 9GD 6 9GD CAI C6 C 0 1 N N N -20.284 31.664 4.923 4.100 -1.944 -0.490 CAI 9GD 7 9GD NAH N2 N 0 1 N N N -20.266 31.229 3.489 3.677 -0.573 -0.192 NAH 9GD 8 9GD CAA C7 C 0 1 N N N -18.988 30.616 3.113 4.109 0.073 1.049 CAA 9GD 9 9GD CAB C8 C 0 1 Y N N -18.247 31.578 2.378 5.469 0.691 0.847 CAB 9GD 10 9GD CAC C9 C 0 1 Y N N -17.264 32.368 2.993 5.570 1.994 0.403 CAC 9GD 11 9GD CAD C10 C 0 1 Y N N -16.537 33.308 2.251 6.821 2.569 0.213 CAD 9GD 12 9GD NBP N3 N 0 1 N N N -15.599 34.062 2.839 6.926 3.879 -0.233 NBP 9GD 13 9GD CAE C11 C 0 1 Y N N -16.755 33.510 0.876 7.978 1.818 0.477 CAE 9GD 14 9GD CBQ C12 C 0 1 N N N -16.021 34.470 0.133 9.310 2.416 0.281 CBQ 9GD 15 9GD OBS O1 O 0 1 N N N -16.407 34.889 -0.995 9.412 3.595 0.007 OBS 9GD 16 9GD OBR O2 O 0 1 N N N -14.952 34.942 0.603 10.415 1.655 0.406 OBR 9GD 17 9GD CAF C13 C 0 1 Y N N -17.732 32.707 0.278 7.857 0.500 0.927 CAF 9GD 18 9GD CAG C14 C 0 1 Y N N -18.472 31.760 1.009 6.609 -0.051 1.113 CAG 9GD 19 9GD SAP S1 S 0 1 N N N -21.703 30.237 3.003 2.710 0.245 -1.258 SAP 9GD 20 9GD OAQ O3 O 0 1 N N N -21.564 29.802 1.554 2.948 1.628 -1.037 OAQ 9GD 21 9GD OAR O4 O 0 1 N N N -22.979 31.021 3.175 2.885 -0.381 -2.522 OAR 9GD 22 9GD CAS C15 C 0 1 Y N N -21.885 28.743 4.000 1.039 -0.054 -0.783 CAS 9GD 23 9GD CAX C16 C 0 1 Y N N -20.982 27.712 3.831 0.328 -1.084 -1.370 CAX 9GD 24 9GD CAW C17 C 0 1 Y N N -21.116 26.555 4.585 -0.982 -1.319 -0.997 CAW 9GD 25 9GD CAT C18 C 0 1 Y N N -22.937 28.621 4.906 0.442 0.738 0.180 CAT 9GD 26 9GD CAU C19 C 0 1 Y N N -23.073 27.460 5.664 -0.868 0.503 0.553 CAU 9GD 27 9GD CAV C20 C 0 1 Y N N -22.163 26.427 5.485 -1.581 -0.524 -0.037 CAV 9GD 28 9GD SAY S2 S 0 1 N N N -22.289 24.953 6.410 -3.251 -0.823 0.438 SAY 9GD 29 9GD OAZ O5 O 0 1 N N N -23.203 25.226 7.581 -3.483 -2.211 0.239 OAZ 9GD 30 9GD OBA O6 O 0 1 N N N -20.888 24.649 6.882 -3.434 -0.176 1.689 OBA 9GD 31 9GD NBB N4 N 0 1 N N N -22.933 23.464 5.473 -4.219 -0.028 -0.646 NBB 9GD 32 9GD CBE C21 C 0 1 N N N -23.679 23.504 4.214 -4.718 -0.727 -1.833 CBE 9GD 33 9GD CBF C22 C 0 1 N N N -24.140 24.817 3.792 -4.322 0.047 -3.107 CBF 9GD 34 9GD CBG C23 C 0 1 N N N -25.170 24.344 2.759 -5.543 -0.118 -4.046 CBG 9GD 35 9GD CBH C24 C 0 1 N N N -25.554 22.906 3.082 -6.740 -0.030 -3.068 CBH 9GD 36 9GD CBI C25 C 0 1 N N N -24.956 22.740 4.432 -6.255 -0.775 -1.808 CBI 9GD 37 9GD CBC C26 C 0 1 N N N -21.868 22.476 5.194 -4.576 1.375 -0.418 CBC 9GD 38 9GD CBD C27 C 0 1 Y N N -21.836 21.473 6.153 -5.907 1.446 0.284 CBD 9GD 39 9GD CBJ C28 C 0 1 Y N N -21.120 20.330 5.847 -7.060 1.674 -0.444 CBJ 9GD 40 9GD CBK C29 C 0 1 Y N N -21.039 19.301 6.770 -8.282 1.740 0.198 CBK 9GD 41 9GD CBL C30 C 0 1 Y N N -21.671 19.435 7.995 -8.351 1.578 1.571 CBL 9GD 42 9GD CL CL1 CL 0 0 N N N -21.563 18.208 9.109 -9.886 1.660 2.379 CL 9GD 43 9GD CBM C31 C 0 1 Y N N -22.387 20.574 8.321 -7.197 1.350 2.299 CBM 9GD 44 9GD CBN C32 C 0 1 Y N N -22.473 21.601 7.395 -5.977 1.279 1.654 CBN 9GD 45 9GD H1 H1 H 0 1 N N N -21.333 33.460 3.088 5.186 -4.266 0.501 H1 9GD 46 9GD H2 H2 H 0 1 N N N -20.166 34.285 4.176 3.884 -4.639 -0.655 H2 9GD 47 9GD H3 H3 H 0 1 N N N -22.057 35.780 3.571 3.883 -6.258 1.217 H3 9GD 48 9GD H4 H4 H 0 1 N N N -23.213 34.595 4.270 3.714 -4.921 2.380 H4 9GD 49 9GD H5 H5 H 0 1 N N N -20.972 35.838 5.725 1.779 -5.626 0.271 H5 9GD 50 9GD H7 H7 H 0 1 N N N -21.967 34.951 7.712 0.353 -4.015 1.313 H7 9GD 51 9GD H8 H8 H 0 1 N N N -23.182 34.145 6.663 1.680 -3.628 2.435 H8 9GD 52 9GD H9 H9 H 0 1 N N N -21.432 32.541 7.269 1.746 -3.279 -0.597 H9 9GD 53 9GD H10 H10 H 0 1 N N N -20.158 33.661 6.675 1.576 -1.972 0.599 H10 9GD 54 9GD H11 H11 H 0 1 N N N -22.348 32.303 5.018 3.779 -2.536 1.557 H11 9GD 55 9GD H12 H12 H 0 1 N N N -20.518 30.801 5.563 5.188 -2.000 -0.473 H12 9GD 56 9GD H13 H13 H 0 1 N N N -19.297 32.065 5.195 3.737 -2.229 -1.478 H13 9GD 57 9GD H14 H14 H 0 1 N N N -19.168 29.727 2.491 3.395 0.850 1.323 H14 9GD 58 9GD H15 H15 H 0 1 N N N -18.432 30.325 4.016 4.162 -0.669 1.846 H15 9GD 59 9GD H16 H16 H 0 1 N N N -17.066 32.250 4.048 4.677 2.566 0.201 H16 9GD 60 9GD H17 H17 H 0 1 N N N -15.540 33.825 3.809 6.133 4.359 -0.519 H17 9GD 61 9GD H18 H18 H 0 1 N N N -14.715 33.896 2.401 7.792 4.315 -0.260 H18 9GD 62 9GD H19 H19 H 0 1 N N N -14.590 35.575 -0.006 11.267 2.091 0.269 H19 9GD 63 9GD H20 H20 H 0 1 N N N -17.924 32.818 -0.779 8.742 -0.084 1.132 H20 9GD 64 9GD H21 H21 H 0 1 N N N -19.222 31.167 0.508 6.517 -1.069 1.461 H21 9GD 65 9GD H22 H22 H 0 1 N N N -20.177 27.806 3.117 0.795 -1.705 -2.119 H22 9GD 66 9GD H23 H23 H 0 1 N N N -20.403 25.752 4.471 -1.538 -2.123 -1.455 H23 9GD 67 9GD H24 H24 H 0 1 N N N -23.647 29.427 5.021 1.000 1.539 0.642 H24 9GD 68 9GD H25 H25 H 0 1 N N N -23.875 27.365 6.381 -1.334 1.121 1.306 H25 9GD 69 9GD H26 H26 H 0 1 N N N -23.096 23.028 3.412 -4.313 -1.738 -1.868 H26 9GD 70 9GD H27 H27 H 0 1 N N N -23.337 25.417 3.339 -4.156 1.100 -2.878 H27 9GD 71 9GD H28 H28 H 0 1 N N N -24.601 25.383 4.614 -3.430 -0.390 -3.557 H28 9GD 72 9GD H29 H29 H 0 1 N N N -24.734 24.394 1.750 -5.580 0.690 -4.777 H29 9GD 73 9GD H30 H30 H 0 1 N N N -26.062 24.985 2.805 -5.520 -1.088 -4.543 H30 9GD 74 9GD H31 H31 H 0 1 N N N -26.646 22.777 3.107 -6.965 1.011 -2.833 H31 9GD 75 9GD H32 H32 H 0 1 N N N -25.118 22.201 2.359 -7.615 -0.524 -3.491 H32 9GD 76 9GD H33 H33 H 0 1 N N N -25.579 23.192 5.218 -6.597 -1.811 -1.832 H33 9GD 77 9GD H34 H34 H 0 1 N N N -24.769 21.683 4.674 -6.630 -0.279 -0.913 H34 9GD 78 9GD H35 H35 H 0 1 N N N -22.052 22.022 4.209 -3.813 1.848 0.201 H35 9GD 79 9GD H36 H36 H 0 1 N N N -20.896 22.992 5.185 -4.640 1.893 -1.374 H36 9GD 80 9GD H37 H37 H 0 1 N N N -20.626 20.240 4.891 -7.006 1.800 -1.516 H37 9GD 81 9GD H38 H38 H 0 1 N N N -20.488 18.402 6.537 -9.183 1.918 -0.370 H38 9GD 82 9GD H39 H39 H 0 1 N N N -22.871 20.661 9.282 -7.250 1.225 3.370 H39 9GD 83 9GD H40 H40 H 0 1 N N N -23.029 22.497 7.629 -5.076 1.097 2.222 H40 9GD 84 # 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 9GD OBS CBQ DOUB N N 1 9GD CBQ OBR SING N N 2 9GD CBQ CAE SING N N 3 9GD CAF CAE DOUB Y N 4 9GD CAF CAG SING Y N 5 9GD CAE CAD SING Y N 6 9GD CAG CAB DOUB Y N 7 9GD OAQ SAP DOUB N N 8 9GD CAD NBP SING N N 9 9GD CAD CAC DOUB Y N 10 9GD CAB CAC SING Y N 11 9GD CAB CAA SING N N 12 9GD CBG CBH SING N N 13 9GD CBG CBF SING N N 14 9GD SAP OAR DOUB N N 15 9GD SAP NAH SING N N 16 9GD SAP CAS SING N N 17 9GD CBH CBI SING N N 18 9GD CAA NAH SING N N 19 9GD NAH CAI SING N N 20 9GD CBF CBE SING N N 21 9GD CAX CAS DOUB Y N 22 9GD CAX CAW SING Y N 23 9GD CAS CAT SING Y N 24 9GD CAK CAL SING N N 25 9GD CAK CAJ SING N N 26 9GD CBE CBI SING N N 27 9GD CBE NBB SING N N 28 9GD CAL NAM SING N N 29 9GD CAW CAV DOUB Y N 30 9GD CAT CAU DOUB Y N 31 9GD CAI CAJ SING N N 32 9GD CAJ CAO SING N N 33 9GD CBC NBB SING N N 34 9GD CBC CBD SING N N 35 9GD NBB SAY SING N N 36 9GD CAV CAU SING Y N 37 9GD CAV SAY SING N N 38 9GD NAM CAN SING N N 39 9GD CBJ CBD DOUB Y N 40 9GD CBJ CBK SING Y N 41 9GD CBD CBN SING Y N 42 9GD SAY OBA DOUB N N 43 9GD SAY OAZ DOUB N N 44 9GD CAO CAN SING N N 45 9GD CBK CBL DOUB Y N 46 9GD CBN CBM DOUB Y N 47 9GD CBL CBM SING Y N 48 9GD CBL CL SING N N 49 9GD CAK H1 SING N N 50 9GD CAK H2 SING N N 51 9GD CAL H3 SING N N 52 9GD CAL H4 SING N N 53 9GD NAM H5 SING N N 54 9GD CAN H7 SING N N 55 9GD CAN H8 SING N N 56 9GD CAO H9 SING N N 57 9GD CAO H10 SING N N 58 9GD CAJ H11 SING N N 59 9GD CAI H12 SING N N 60 9GD CAI H13 SING N N 61 9GD CAA H14 SING N N 62 9GD CAA H15 SING N N 63 9GD CAC H16 SING N N 64 9GD NBP H17 SING N N 65 9GD NBP H18 SING N N 66 9GD OBR H19 SING N N 67 9GD CAF H20 SING N N 68 9GD CAG H21 SING N N 69 9GD CAX H22 SING N N 70 9GD CAW H23 SING N N 71 9GD CAT H24 SING N N 72 9GD CAU H25 SING N N 73 9GD CBE H26 SING N N 74 9GD CBF H27 SING N N 75 9GD CBF H28 SING N N 76 9GD CBG H29 SING N N 77 9GD CBG H30 SING N N 78 9GD CBH H31 SING N N 79 9GD CBH H32 SING N N 80 9GD CBI H33 SING N N 81 9GD CBI H34 SING N N 82 9GD CBC H35 SING N N 83 9GD CBC H36 SING N N 84 9GD CBJ H37 SING N N 85 9GD CBK H38 SING N N 86 9GD CBM H39 SING N N 87 9GD CBN H40 SING N N 88 # 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 9GD InChI InChI 1.03 "InChI=1S/C32H39ClN4O6S2/c33-26-8-5-23(6-9-26)22-37(27-3-1-2-4-27)45(42,43)29-12-10-28(11-13-29)44(40,41)36(20-24-15-17-35-18-16-24)21-25-7-14-30(32(38)39)31(34)19-25/h5-14,19,24,27,35H,1-4,15-18,20-22,34H2,(H,38,39)" 9GD InChIKey InChI 1.03 AJWFYWFNVBQYRG-UHFFFAOYSA-N 9GD SMILES_CANONICAL CACTVS 3.385 "Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O" 9GD SMILES CACTVS 3.385 "Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O" 9GD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN(C2CCCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(c(c4)N)C(=O)O)CC5CCNCC5)Cl" 9GD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN(C2CCCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(c(c4)N)C(=O)O)CC5CCNCC5)Cl" # 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 9GD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]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 9GD "Create component" 2016-12-06 RCSB 9GD "Initial release" 2017-02-01 RCSB #