data_V98 # _chem_comp.id V98 _chem_comp.name "~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H38 Cl N3 O4 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 616.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V98 _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 5ML8 _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 V98 CAK C1 C 0 1 N N N -16.066 2.869 -12.882 -6.903 -0.887 0.614 CAK V98 1 V98 CAL C2 C 0 1 N N N -14.896 2.007 -12.445 -8.422 -0.826 0.441 CAL V98 2 V98 NAM N1 N 0 1 N N N -14.086 1.727 -13.658 -8.821 -1.678 -0.687 NAM V98 3 V98 CAN C3 C 0 1 N N N -14.829 0.983 -14.698 -8.223 -1.210 -1.944 CAN V98 4 V98 CAO C4 C 0 1 N N N -16.037 1.797 -15.166 -6.697 -1.282 -1.841 CAO V98 5 V98 CAJ C5 C 0 1 N N N -16.917 2.153 -13.949 -6.227 -0.409 -0.674 CAJ V98 6 V98 CAI C6 C 0 1 N N N -18.055 3.083 -14.302 -4.709 -0.525 -0.529 CAI V98 7 V98 NAH N2 N 0 1 N N N -18.633 2.782 -15.647 -4.253 0.356 0.550 NAH V98 8 V98 CAA C7 C 0 1 N N N -19.790 1.865 -15.600 -4.242 -0.126 1.934 CAA V98 9 V98 CAB C8 C 0 1 Y N N -19.571 0.705 -16.363 -2.984 -0.918 2.180 CAB V98 10 V98 CAC C9 C 0 1 Y N N -19.400 -0.546 -15.750 -1.878 -0.303 2.738 CAC V98 11 V98 CAD C10 C 0 1 Y N N -19.200 -1.702 -16.518 -0.724 -1.030 2.963 CAD V98 12 V98 CAE C11 C 0 1 Y N N -19.182 -1.619 -17.901 -0.675 -2.370 2.630 CAE V98 13 V98 CAF C12 C 0 1 Y N N -19.368 -0.383 -18.510 -1.780 -2.985 2.071 CAF V98 14 V98 CAG C13 C 0 1 Y N N -19.570 0.769 -17.753 -2.937 -2.260 1.852 CAG V98 15 V98 SAP S1 S 0 1 N N N -19.070 4.330 -16.353 -3.751 1.896 0.206 SAP V98 16 V98 OAQ O1 O 0 1 N N N -19.705 4.146 -17.733 -4.388 2.263 -1.010 OAQ V98 17 V98 OAR O2 O 0 1 N N N -17.831 5.197 -16.466 -3.885 2.640 1.409 OAR V98 18 V98 CAS C14 C 0 1 Y N N -20.265 5.176 -15.318 -2.025 1.816 -0.141 CAS V98 19 V98 CAX C15 C 0 1 Y N N -19.863 6.201 -14.456 -1.590 1.533 -1.422 CAX V98 20 V98 CAW C16 C 0 1 Y N N -20.805 6.851 -13.653 -0.236 1.471 -1.694 CAW V98 21 V98 CAT C17 C 0 1 Y N N -21.613 4.812 -15.370 -1.107 2.043 0.867 CAT V98 22 V98 CAU C18 C 0 1 Y N N -22.549 5.458 -14.574 0.247 1.980 0.595 CAU V98 23 V98 CAV C19 C 0 1 Y N N -22.150 6.482 -13.720 0.682 1.691 -0.685 CAV V98 24 V98 SAY S2 S 0 1 N N N -23.323 7.299 -12.757 2.408 1.612 -1.032 SAY V98 25 V98 OAZ O3 O 0 1 N N N -22.597 8.068 -11.663 2.560 1.973 -2.398 OAZ V98 26 V98 OBA O4 O 0 1 N N N -24.218 6.265 -12.085 3.062 2.294 0.029 OBA V98 27 V98 NBB N3 N 0 1 N N N -24.365 8.518 -13.689 2.859 0.023 -0.915 NBB V98 28 V98 CBE C20 C 0 1 N N N -23.956 9.142 -14.971 2.879 -0.823 -2.111 CBE V98 29 V98 CBF C21 C 0 1 N N N -22.594 8.818 -15.458 2.043 -2.097 -1.872 CBF V98 30 V98 CBG C22 C 0 1 N N N -22.490 9.914 -16.545 2.828 -3.210 -2.609 CBG V98 31 V98 CBH C23 C 0 1 N N N -23.388 11.068 -16.115 4.303 -2.830 -2.331 CBH V98 32 V98 CBI C24 C 0 1 N N N -23.920 10.640 -14.788 4.316 -1.289 -2.403 CBI V98 33 V98 CBC C25 C 0 1 N N N -25.746 8.036 -13.911 3.237 -0.537 0.384 CBC V98 34 V98 CBD C26 C 0 1 Y N N -26.624 8.606 -13.014 4.726 -0.400 0.576 CBD V98 35 V98 CBJ C27 C 0 1 Y N N -27.977 8.561 -13.313 5.560 -1.467 0.302 CBJ V98 36 V98 CBK C28 C 0 1 Y N N -28.900 9.100 -12.433 6.925 -1.342 0.477 CBK V98 37 V98 CBL C29 C 0 1 Y N N -28.443 9.675 -11.262 7.457 -0.147 0.929 CBL V98 38 V98 CL CL1 CL 0 0 N N N -29.517 10.330 -10.207 9.171 0.012 1.150 CL V98 39 V98 CBM C30 C 0 1 Y N N -27.095 9.718 -10.952 6.622 0.921 1.204 CBM V98 40 V98 CBN C31 C 0 1 Y N N -26.175 9.185 -11.830 5.257 0.796 1.022 CBN V98 41 V98 H1 H1 H 0 1 N N N -15.681 3.810 -13.302 -6.605 -0.243 1.442 H1 V98 42 V98 H2 H2 H 0 1 N N N -16.697 3.088 -12.008 -6.601 -1.913 0.825 H2 V98 43 V98 H3 H3 H 0 1 N N N -15.262 1.066 -12.010 -8.906 -1.179 1.351 H3 V98 44 V98 H4 H4 H 0 1 N N N -14.289 2.543 -11.701 -8.725 0.202 0.244 H4 V98 45 V98 H5 H5 H 0 1 N N N -13.289 1.187 -13.390 -9.826 -1.730 -0.763 H5 V98 46 V98 H7 H7 H 0 1 N N N -15.175 0.025 -14.283 -8.562 -1.841 -2.765 H7 V98 47 V98 H8 H8 H 0 1 N N N -14.165 0.793 -15.554 -8.526 -0.179 -2.129 H8 V98 48 V98 H9 H9 H 0 1 N N N -15.691 2.721 -15.652 -6.392 -2.314 -1.670 H9 V98 49 V98 H10 H10 H 0 1 N N N -16.624 1.204 -15.883 -6.253 -0.920 -2.768 H10 V98 50 V98 H11 H11 H 0 1 N N N -17.324 1.226 -13.519 -6.498 0.630 -0.864 H11 V98 51 V98 H12 H12 H 0 1 N N N -17.681 4.117 -14.301 -4.444 -1.555 -0.293 H12 V98 52 V98 H13 H13 H 0 1 N N N -18.846 2.978 -13.545 -4.231 -0.231 -1.463 H13 V98 53 V98 H14 H14 H 0 1 N N N -20.674 2.388 -15.993 -4.275 0.724 2.615 H14 V98 54 V98 H15 H15 H 0 1 N N N -19.971 1.574 -14.555 -5.111 -0.762 2.104 H15 V98 55 V98 H16 H16 H 0 1 N N N -19.423 -0.619 -14.673 -1.917 0.744 2.998 H16 V98 56 V98 H17 H17 H 0 1 N N N -19.060 -2.656 -16.032 0.140 -0.550 3.399 H17 V98 57 V98 H18 H18 H 0 1 N N N -19.025 -2.504 -18.499 0.227 -2.938 2.805 H18 V98 58 V98 H19 H19 H 0 1 N N N -19.356 -0.315 -19.588 -1.741 -4.032 1.811 H19 V98 59 V98 H20 H20 H 0 1 N N N -19.727 1.716 -18.247 -3.800 -2.740 1.416 H20 V98 60 V98 H21 H21 H 0 1 N N N -18.824 6.491 -14.410 -2.308 1.360 -2.211 H21 V98 61 V98 H22 H22 H 0 1 N N N -20.493 7.637 -12.982 0.104 1.249 -2.695 H22 V98 62 V98 H23 H23 H 0 1 N N N -21.929 4.022 -16.035 -1.447 2.269 1.867 H23 V98 63 V98 H24 H24 H 0 1 N N N -23.588 5.166 -14.617 0.965 2.158 1.382 H24 V98 64 V98 H25 H25 H 0 1 N N N -24.692 8.893 -15.750 2.485 -0.271 -2.965 H25 V98 65 V98 H26 H26 H 0 1 N N N -22.532 7.804 -15.881 1.979 -2.316 -0.807 H26 V98 66 V98 H27 H27 H 0 1 N N N -21.832 8.935 -14.674 1.046 -1.984 -2.298 H27 V98 67 V98 H28 H28 H 0 1 N N N -22.827 9.516 -17.514 2.595 -4.189 -2.189 H28 V98 68 V98 H29 H29 H 0 1 N N N -21.449 10.260 -16.632 2.618 -3.188 -3.678 H29 V98 69 V98 H30 H30 H 0 1 N N N -22.810 11.999 -16.022 4.604 -3.168 -1.339 H30 V98 70 V98 H31 H31 H 0 1 N N N -24.207 11.215 -16.835 4.957 -3.253 -3.094 H31 V98 71 V98 H32 H32 H 0 1 N N N -23.247 10.932 -13.968 4.620 -0.964 -3.398 H32 V98 72 V98 H33 H33 H 0 1 N N N -24.924 11.050 -14.602 4.999 -0.886 -1.655 H33 V98 73 V98 H34 H34 H 0 1 N N N -26.057 8.298 -14.933 2.717 0.001 1.177 H34 V98 74 V98 H35 H35 H 0 1 N N N -25.768 6.943 -13.789 2.963 -1.591 0.420 H35 V98 75 V98 H36 H36 H 0 1 N N N -28.311 8.105 -14.233 5.144 -2.400 -0.051 H36 V98 76 V98 H37 H37 H 0 1 N N N -29.956 9.072 -12.657 7.576 -2.176 0.263 H37 V98 77 V98 H38 H38 H 0 1 N N N -26.765 10.167 -10.027 7.036 1.854 1.557 H38 V98 78 V98 H39 H39 H 0 1 N N N -25.120 9.216 -11.602 4.606 1.632 1.232 H39 V98 79 # 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 V98 CAF CAE DOUB Y N 1 V98 CAF CAG SING Y N 2 V98 CAE CAD SING Y N 3 V98 CAG CAB DOUB Y N 4 V98 OAQ SAP DOUB N N 5 V98 CBG CBH SING N N 6 V98 CBG CBF SING N N 7 V98 CAD CAC DOUB Y N 8 V98 OAR SAP DOUB N N 9 V98 CAB CAC SING Y N 10 V98 CAB CAA SING N N 11 V98 SAP NAH SING N N 12 V98 SAP CAS SING N N 13 V98 CBH CBI SING N N 14 V98 NAH CAA SING N N 15 V98 NAH CAI SING N N 16 V98 CBF CBE SING N N 17 V98 CAT CAS DOUB Y N 18 V98 CAT CAU SING Y N 19 V98 CAS CAX SING Y N 20 V98 CAO CAN SING N N 21 V98 CAO CAJ SING N N 22 V98 CBE CBI SING N N 23 V98 CBE NBB SING N N 24 V98 CAN NAM SING N N 25 V98 CAU CAV DOUB Y N 26 V98 CAX CAW DOUB Y N 27 V98 CAI CAJ SING N N 28 V98 CAJ CAK SING N N 29 V98 CBC NBB SING N N 30 V98 CBC CBD SING N N 31 V98 CAV CAW SING Y N 32 V98 CAV SAY SING N N 33 V98 NBB SAY SING N N 34 V98 NAM CAL SING N N 35 V98 CBJ CBD DOUB Y N 36 V98 CBJ CBK SING Y N 37 V98 CBD CBN SING Y N 38 V98 CAK CAL SING N N 39 V98 SAY OBA DOUB N N 40 V98 SAY OAZ DOUB N N 41 V98 CBK CBL DOUB Y N 42 V98 CBN CBM DOUB Y N 43 V98 CBL CBM SING Y N 44 V98 CBL CL SING N N 45 V98 CAK H1 SING N N 46 V98 CAK H2 SING N N 47 V98 CAL H3 SING N N 48 V98 CAL H4 SING N N 49 V98 NAM H5 SING N N 50 V98 CAN H7 SING N N 51 V98 CAN H8 SING N N 52 V98 CAO H9 SING N N 53 V98 CAO H10 SING N N 54 V98 CAJ H11 SING N N 55 V98 CAI H12 SING N N 56 V98 CAI H13 SING N N 57 V98 CAA H14 SING N N 58 V98 CAA H15 SING N N 59 V98 CAC H16 SING N N 60 V98 CAD H17 SING N N 61 V98 CAE H18 SING N N 62 V98 CAF H19 SING N N 63 V98 CAG H20 SING N N 64 V98 CAX H21 SING N N 65 V98 CAW H22 SING N N 66 V98 CAT H23 SING N N 67 V98 CAU H24 SING N N 68 V98 CBE H25 SING N N 69 V98 CBF H26 SING N N 70 V98 CBF H27 SING N N 71 V98 CBG H28 SING N N 72 V98 CBG H29 SING N N 73 V98 CBH H30 SING N N 74 V98 CBH H31 SING N N 75 V98 CBI H32 SING N N 76 V98 CBI H33 SING N N 77 V98 CBC H34 SING N N 78 V98 CBC H35 SING N N 79 V98 CBJ H36 SING N N 80 V98 CBK H37 SING N N 81 V98 CBM H38 SING N N 82 V98 CBN H39 SING N N 83 # 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 V98 InChI InChI 1.03 "InChI=1S/C31H38ClN3O4S2/c32-28-12-10-26(11-13-28)24-35(29-8-4-5-9-29)41(38,39)31-16-14-30(15-17-31)40(36,37)34(22-25-6-2-1-3-7-25)23-27-18-20-33-21-19-27/h1-3,6-7,10-17,27,29,33H,4-5,8-9,18-24H2" V98 InChIKey InChI 1.03 SCLQBRLPJHXGKJ-UHFFFAOYSA-N V98 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1" V98 SMILES CACTVS 3.385 "Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1" V98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" V98 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" # 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 V98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V98 "Create component" 2016-12-06 RCSB V98 "Initial release" 2017-02-01 RCSB #