data_NH6 # _chem_comp.id NH6 _chem_comp.name "~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 Cl N2 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 519.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NH6 _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 5ML2 _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 NH6 CBC C1 C 0 1 Y N N -22.709 21.524 7.356 -2.182 -2.755 0.561 CBC NH6 1 NH6 CBD C2 C 0 1 Y N N -22.591 20.476 8.260 -0.985 -3.285 1.005 CBD NH6 2 NH6 CBE C3 C 0 1 Y N N -21.814 19.394 7.902 -0.261 -2.631 1.986 CBE NH6 3 NH6 CL CL1 CL 0 0 N N N -21.678 18.121 8.998 1.242 -3.296 2.544 CL NH6 4 NH6 CBF C4 C 0 1 Y N N -21.132 19.344 6.708 -0.735 -1.447 2.522 CBF NH6 5 NH6 CBG C5 C 0 1 Y N N -21.233 20.406 5.822 -1.932 -0.918 2.077 CBG NH6 6 NH6 CAW C6 C 0 1 Y N N -22.031 21.499 6.128 -2.652 -1.569 1.093 CAW NH6 7 NH6 CAV C7 C 0 1 N N N -22.084 22.527 5.184 -3.957 -0.991 0.608 CAV NH6 8 NH6 NAU N1 N 0 1 N N N -23.130 23.530 5.563 -3.689 0.064 -0.373 NAU NH6 9 NH6 CAX C8 C 0 1 N N N -24.056 23.466 4.420 -3.592 -0.267 -1.796 CAX NH6 10 NH6 CAY C9 C 0 1 N N N -24.499 24.629 3.652 -4.840 -1.058 -2.241 CAY NH6 11 NH6 CAZ C10 C 0 1 N N N -25.279 23.745 2.642 -4.292 -2.094 -3.254 CAZ NH6 12 NH6 CBA C11 C 0 1 N N N -25.812 22.548 3.405 -2.934 -2.498 -2.629 CBA NH6 13 NH6 CBB C12 C 0 1 N N N -25.339 22.792 4.809 -2.381 -1.183 -2.043 CBB NH6 14 NH6 SAR S1 S 0 1 N N N -22.507 24.927 6.498 -3.496 1.631 0.128 SAR NH6 15 NH6 OAS O1 O 0 1 N N N -23.504 25.179 7.564 -3.995 2.451 -0.920 OAS NH6 16 NH6 OAT O2 O 0 1 N N N -21.139 24.554 6.936 -3.986 1.689 1.461 OAT NH6 17 NH6 CAO C13 C 0 1 Y N N -22.410 26.384 5.527 -1.764 1.939 0.220 CAO NH6 18 NH6 CAP C14 C 0 1 Y N N -21.475 26.425 4.510 -1.108 1.841 1.433 CAP NH6 19 NH6 CAQ C15 C 0 1 Y N N -21.379 27.546 3.700 0.252 2.078 1.504 CAQ NH6 20 NH6 CAN C16 C 0 1 Y N N -23.244 27.474 5.751 -1.060 2.274 -0.922 CAN NH6 21 NH6 CAM C17 C 0 1 Y N N -23.145 28.598 4.939 0.299 2.515 -0.850 CAM NH6 22 NH6 CAL C18 C 0 1 Y N N -22.210 28.626 3.925 0.956 2.412 0.363 CAL NH6 23 NH6 SAI S2 S 0 1 N N N -22.073 30.061 2.886 2.690 2.715 0.454 SAI NH6 24 NH6 OAJ O3 O 0 1 N N N -21.823 29.577 1.510 3.013 3.537 -0.660 OAJ NH6 25 NH6 OAK O4 O 0 1 N N N -23.310 30.892 3.077 2.962 3.086 1.798 OAK NH6 26 NH6 NAH N2 N 0 1 N N N -20.708 30.990 3.379 3.454 1.267 0.204 NAH NH6 27 NH6 CAA C19 C 0 1 N N N -19.434 30.287 3.214 3.339 0.593 -1.092 CAA NH6 28 NH6 CAB C20 C 0 1 Y N N -18.441 31.105 2.570 4.392 -0.481 -1.194 CAB NH6 29 NH6 CAC C21 C 0 1 Y N N -18.285 31.101 1.183 5.637 -0.181 -1.714 CAC NH6 30 NH6 CAD C22 C 0 1 Y N N -17.298 31.873 0.562 6.602 -1.166 -1.808 CAD NH6 31 NH6 CAE C23 C 0 1 Y N N -16.438 32.664 1.327 6.323 -2.451 -1.381 CAE NH6 32 NH6 CAF C24 C 0 1 Y N N -16.586 32.678 2.713 5.078 -2.750 -0.860 CAF NH6 33 NH6 CAG C25 C 0 1 Y N N -17.569 31.899 3.320 4.114 -1.764 -0.761 CAG NH6 34 NH6 H1 H1 H 0 1 N N N -23.332 22.371 7.602 -2.747 -3.265 -0.204 H1 NH6 35 NH6 H2 H2 H 0 1 N N N -23.093 20.507 9.216 -0.616 -4.210 0.587 H2 NH6 36 NH6 H3 H3 H 0 1 N N N -20.524 18.486 6.463 -0.170 -0.937 3.288 H3 NH6 37 NH6 H4 H4 H 0 1 N N N -20.688 20.382 4.890 -2.300 0.009 2.493 H4 NH6 38 NH6 H5 H5 H 0 1 N N N -22.329 22.103 4.199 -4.552 -1.777 0.143 H5 NH6 39 NH6 H6 H6 H 0 1 N N N -21.105 23.025 5.135 -4.505 -0.572 1.452 H6 NH6 40 NH6 H7 H7 H 0 1 N N N -23.582 22.791 3.692 -3.497 0.644 -2.386 H7 NH6 41 NH6 H8 H8 H 0 1 N N N -23.674 25.195 3.195 -5.296 -1.563 -1.389 H8 NH6 42 NH6 H9 H9 H 0 1 N N N -25.141 25.315 4.224 -5.560 -0.396 -2.721 H9 NH6 43 NH6 H10 H10 H 0 1 N N N -24.607 23.410 1.838 -4.957 -2.955 -3.325 H10 NH6 44 NH6 H11 H11 H 0 1 N N N -26.113 24.316 2.208 -4.146 -1.636 -4.233 H11 NH6 45 NH6 H12 H12 H 0 1 N N N -26.910 22.510 3.361 -3.082 -3.235 -1.840 H12 NH6 46 NH6 H13 H13 H 0 1 N N N -25.396 21.611 3.007 -2.263 -2.887 -3.395 H13 NH6 47 NH6 H14 H14 H 0 1 N N N -26.012 23.452 5.377 -1.698 -0.716 -2.753 H14 NH6 48 NH6 H15 H15 H 0 1 N N N -25.177 21.861 5.372 -1.865 -1.381 -1.104 H15 NH6 49 NH6 H16 H16 H 0 1 N N N -20.819 25.583 4.346 -1.658 1.579 2.325 H16 NH6 50 NH6 H17 H17 H 0 1 N N N -20.658 27.575 2.897 0.765 2.002 2.452 H17 NH6 51 NH6 H18 H18 H 0 1 N N N -23.966 27.447 6.553 -1.572 2.346 -1.870 H18 NH6 52 NH6 H19 H19 H 0 1 N N N -23.796 29.444 5.101 0.849 2.776 -1.741 H19 NH6 53 NH6 H20 H20 H 0 1 N N N -20.681 31.827 2.833 3.977 0.866 0.915 H20 NH6 54 NH6 H21 H21 H 0 1 N N N -19.602 29.388 2.603 2.351 0.142 -1.181 H21 NH6 55 NH6 H22 H22 H 0 1 N N N -19.061 29.992 4.206 3.481 1.318 -1.893 H22 NH6 56 NH6 H23 H23 H 0 1 N N N -18.939 30.490 0.578 5.855 0.823 -2.048 H23 NH6 57 NH6 H24 H24 H 0 1 N N N -17.200 31.857 -0.513 7.575 -0.932 -2.216 H24 NH6 58 NH6 H25 H25 H 0 1 N N N -15.670 33.256 0.852 7.077 -3.220 -1.455 H25 NH6 59 NH6 H26 H26 H 0 1 N N N -15.937 33.294 3.318 4.860 -3.754 -0.526 H26 NH6 60 NH6 H27 H27 H 0 1 N N N -17.659 31.909 4.396 3.143 -1.997 -0.350 H27 NH6 61 # 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 NH6 CAD CAC DOUB Y N 1 NH6 CAD CAE SING Y N 2 NH6 CAC CAB SING Y N 3 NH6 CAE CAF DOUB Y N 4 NH6 OAJ SAI DOUB N N 5 NH6 CAB CAA SING N N 6 NH6 CAB CAG DOUB Y N 7 NH6 CAZ CBA SING N N 8 NH6 CAZ CAY SING N N 9 NH6 CAF CAG SING Y N 10 NH6 SAI OAK DOUB N N 11 NH6 SAI NAH SING N N 12 NH6 SAI CAL SING N N 13 NH6 CAA NAH SING N N 14 NH6 CBA CBB SING N N 15 NH6 CAY CAX SING N N 16 NH6 CAQ CAL DOUB Y N 17 NH6 CAQ CAP SING Y N 18 NH6 CAL CAM SING Y N 19 NH6 CAX CBB SING N N 20 NH6 CAX NAU SING N N 21 NH6 CAP CAO DOUB Y N 22 NH6 CAM CAN DOUB Y N 23 NH6 CAV NAU SING N N 24 NH6 CAV CAW SING N N 25 NH6 CAO CAN SING Y N 26 NH6 CAO SAR SING N N 27 NH6 NAU SAR SING N N 28 NH6 CBG CAW DOUB Y N 29 NH6 CBG CBF SING Y N 30 NH6 CAW CBC SING Y N 31 NH6 SAR OAT DOUB N N 32 NH6 SAR OAS DOUB N N 33 NH6 CBF CBE DOUB Y N 34 NH6 CBC CBD DOUB Y N 35 NH6 CBE CBD SING Y N 36 NH6 CBE CL SING N N 37 NH6 CBC H1 SING N N 38 NH6 CBD H2 SING N N 39 NH6 CBF H3 SING N N 40 NH6 CBG H4 SING N N 41 NH6 CAV H5 SING N N 42 NH6 CAV H6 SING N N 43 NH6 CAX H7 SING N N 44 NH6 CAY H8 SING N N 45 NH6 CAY H9 SING N N 46 NH6 CAZ H10 SING N N 47 NH6 CAZ H11 SING N N 48 NH6 CBA H12 SING N N 49 NH6 CBA H13 SING N N 50 NH6 CBB H14 SING N N 51 NH6 CBB H15 SING N N 52 NH6 CAP H16 SING N N 53 NH6 CAQ H17 SING N N 54 NH6 CAN H18 SING N N 55 NH6 CAM H19 SING N N 56 NH6 NAH H20 SING N N 57 NH6 CAA H21 SING N N 58 NH6 CAA H22 SING N N 59 NH6 CAC H23 SING N N 60 NH6 CAD H24 SING N N 61 NH6 CAE H25 SING N N 62 NH6 CAF H26 SING N N 63 NH6 CAG H27 SING N N 64 # 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 NH6 InChI InChI 1.03 "InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2" NH6 InChIKey InChI 1.03 CWMNFAGFCBOHSI-UHFFFAOYSA-N NH6 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1" NH6 SMILES CACTVS 3.385 "Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1" NH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4" NH6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4" # 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 NH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)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 NH6 "Create component" 2016-12-06 RCSB NH6 "Initial release" 2017-02-01 RCSB #