data_6B2 # _chem_comp.id 6B2 _chem_comp.name "N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 Cl N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-29 _chem_comp.pdbx_modified_date 2016-03-25 _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 516.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6B2 _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 5IGN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6B2 CAK C1 C 0 1 N N N 0.959 31.241 48.756 -6.178 0.088 2.372 CAK 6B2 1 6B2 CAJ C2 C 0 1 N N N 0.970 30.105 47.902 -5.524 0.109 1.014 CAJ 6B2 2 6B2 CAI C3 C 0 1 N N N 0.977 28.812 48.353 -6.165 0.644 -0.056 CAI 6B2 3 6B2 CAH C4 C 0 1 N N N 0.945 27.687 47.506 -5.544 0.658 -1.322 CAH 6B2 4 6B2 OAL O1 O 0 1 N N N 0.933 26.533 47.927 -6.138 1.144 -2.269 OAL 6B2 5 6B2 NAG N1 N 0 1 N N N 0.905 27.893 46.140 -4.314 0.149 -1.510 NAG 6B2 6 6B2 CAM C5 C 0 1 N N N 0.906 26.663 45.272 -3.713 0.188 -2.846 CAM 6B2 7 6B2 CAD C6 C 0 1 Y N N 0.949 29.156 45.658 -3.609 -0.408 -0.464 CAD 6B2 8 6B2 CAC C7 C 0 1 Y N N 0.884 29.418 44.253 -2.338 -0.932 -0.659 CAC 6B2 9 6B2 CAE C8 C 0 1 Y N N 0.961 30.290 46.502 -4.183 -0.442 0.822 CAE 6B2 10 6B2 CAF C9 C 0 1 Y N N 0.948 31.572 46.003 -3.473 -1.005 1.890 CAF 6B2 11 6B2 CAA C10 C 0 1 Y N N 0.911 31.805 44.629 -2.228 -1.520 1.681 CAA 6B2 12 6B2 CAB C11 C 0 1 Y N N 0.851 30.710 43.770 -1.652 -1.486 0.410 CAB 6B2 13 6B2 NAN N2 N 0 1 N N N 0.794 30.936 42.384 -0.375 -2.013 0.214 NAN 6B2 14 6B2 CAO C12 C 0 1 N N N -0.275 31.606 41.915 -0.255 -3.090 -0.563 CAO 6B2 15 6B2 OAT O2 O 0 1 N N N -1.121 32.049 42.714 -1.264 -3.579 -1.025 OAT 6B2 16 6B2 CAP C13 C 0 1 N N N -0.498 31.857 40.525 1.062 -3.730 -0.896 CAP 6B2 17 6B2 CAQ C14 C 0 1 N N N 0.267 30.882 39.651 2.132 -3.266 0.094 CAQ 6B2 18 6B2 CAR C15 C 0 1 N N S 1.729 30.825 40.037 2.064 -1.738 0.201 CAR 6B2 19 6B2 NBA N3 N 0 1 N N N 2.471 29.901 39.217 3.187 -1.250 1.006 NBA 6B2 20 6B2 SBC S1 S 0 1 N N N 3.366 30.572 38.032 4.577 -0.740 0.266 SBC 6B2 21 6B2 OBE O3 O 0 1 N N N 4.329 29.501 37.653 5.431 -0.372 1.340 OBE 6B2 22 6B2 OBF O4 O 0 1 N N N 4.309 31.669 38.551 4.919 -1.805 -0.610 OBF 6B2 23 6B2 CBD C16 C 0 1 N N N 2.301 31.326 36.812 4.075 0.725 -0.679 CBD 6B2 24 6B2 CBG C17 C 0 1 N N N 2.182 30.289 35.652 5.288 1.296 -1.417 CBG 6B2 25 6B2 CBI C18 C 0 1 N N N 3.509 30.092 34.909 4.842 2.455 -2.311 CBI 6B2 26 6B2 CBH C19 C 0 1 N N N 1.029 30.685 34.650 6.313 1.802 -0.400 CBH 6B2 27 6B2 CAS C20 C 0 1 N N R 1.855 30.302 41.527 0.746 -1.348 0.867 CAS 6B2 28 6B2 CAU C21 C 0 1 Y N N 3.202 30.500 41.939 0.566 0.146 0.780 CAU 6B2 29 6B2 CAV C22 C 0 1 Y N N 4.052 29.384 42.049 0.692 0.924 1.916 CAV 6B2 30 6B2 CAW C23 C 0 1 Y N N 5.400 29.594 42.365 0.527 2.294 1.837 CAW 6B2 31 6B2 CAX C24 C 0 1 Y N N 5.815 30.920 42.631 0.236 2.886 0.621 CAX 6B2 32 6B2 CL CL1 CL 0 0 N N N 7.452 31.222 43.085 0.029 4.607 0.521 CL 6B2 33 6B2 CAY C25 C 0 1 Y N N 4.972 32.034 42.558 0.110 2.107 -0.515 CAY 6B2 34 6B2 CAZ C26 C 0 1 Y N N 3.644 31.808 42.173 0.281 0.737 -0.436 CAZ 6B2 35 6B2 H1 H1 H 0 1 N N N 0.968 30.912 49.805 -7.165 0.546 2.307 H1 6B2 36 6B2 H2 H2 H 0 1 N N N 1.848 31.857 48.557 -6.277 -0.943 2.712 H2 6B2 37 6B2 H3 H3 H 0 1 N N N 0.052 31.834 48.566 -5.564 0.646 3.079 H3 6B2 38 6B2 H4 H4 H 0 1 N N N 1.009 28.645 49.420 -7.154 1.061 0.063 H4 6B2 39 6B2 H5 H5 H 0 1 N N N 0.865 25.766 45.907 -4.406 0.660 -3.542 H5 6B2 40 6B2 H6 H6 H 0 1 N N N 0.029 26.682 44.608 -2.787 0.761 -2.811 H6 6B2 41 6B2 H7 H7 H 0 1 N N N 1.824 26.642 44.667 -3.500 -0.828 -3.178 H7 6B2 42 6B2 H8 H8 H 0 1 N N N 0.860 28.591 43.559 -1.886 -0.909 -1.640 H8 6B2 43 6B2 H9 H9 H 0 1 N N N 0.967 32.409 46.685 -3.911 -1.032 2.877 H9 6B2 44 6B2 H10 H10 H 0 1 N N N 0.928 32.812 44.239 -1.681 -1.954 2.505 H10 6B2 45 6B2 H11 H11 H 0 1 N N N -0.170 32.880 40.290 0.962 -4.814 -0.840 H11 6B2 46 6B2 H12 H12 H 0 1 N N N -1.573 31.759 40.313 1.357 -3.445 -1.906 H12 6B2 47 6B2 H13 H13 H 0 1 N N N 0.186 31.202 38.602 1.942 -3.710 1.071 H13 6B2 48 6B2 H14 H14 H 0 1 N N N -0.172 29.880 39.763 3.118 -3.566 -0.260 H14 6B2 49 6B2 H15 H15 H 0 1 N N N 2.166 31.833 39.979 2.109 -1.299 -0.796 H15 6B2 50 6B2 H16 H16 H 0 1 N N N 1.818 29.274 38.792 3.115 -1.227 1.973 H16 6B2 51 6B2 H17 H17 H 0 1 N N N 2.744 32.263 36.444 3.308 0.446 -1.401 H17 6B2 52 6B2 H18 H18 H 0 1 N N N 1.311 31.533 37.244 3.677 1.477 0.002 H18 6B2 53 6B2 H19 H19 H 0 1 N N N 1.904 29.324 36.101 5.739 0.516 -2.031 H19 6B2 54 6B2 H20 H20 H 0 1 N N N 4.295 29.817 35.628 4.390 3.234 -1.697 H20 6B2 55 6B2 H21 H21 H 0 1 N N N 3.397 29.290 34.164 5.706 2.861 -2.837 H21 6B2 56 6B2 H22 H22 H 0 1 N N N 3.787 31.027 34.401 4.112 2.094 -3.036 H22 6B2 57 6B2 H23 H23 H 0 1 N N N 0.090 30.820 35.206 7.176 2.208 -0.926 H23 6B2 58 6B2 H24 H24 H 0 1 N N N 1.292 31.624 34.141 5.861 2.581 0.214 H24 6B2 59 6B2 H25 H25 H 0 1 N N N 0.902 29.887 33.904 6.630 0.976 0.237 H25 6B2 60 6B2 H26 H26 H 0 1 N N N 1.654 29.221 41.498 0.770 -1.648 1.915 H26 6B2 61 6B2 H27 H27 H 0 1 N N N 3.672 28.385 41.893 0.919 0.461 2.865 H27 6B2 62 6B2 H28 H28 H 0 1 N N N 6.099 28.772 42.404 0.625 2.902 2.724 H28 6B2 63 6B2 H29 H29 H 0 1 N N N 5.330 33.027 42.789 -0.117 2.569 -1.464 H29 6B2 64 6B2 H30 H30 H 0 1 N N N 2.964 32.639 42.057 0.187 0.129 -1.324 H30 6B2 65 # 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 6B2 CBH CBG SING N N 1 6B2 CBI CBG SING N N 2 6B2 CBG CBD SING N N 3 6B2 CBD SBC SING N N 4 6B2 OBE SBC DOUB N N 5 6B2 SBC OBF DOUB N N 6 6B2 SBC NBA SING N N 7 6B2 NBA CAR SING N N 8 6B2 CAQ CAR SING N N 9 6B2 CAQ CAP SING N N 10 6B2 CAR CAS SING N N 11 6B2 CAP CAO SING N N 12 6B2 CAS CAU SING N N 13 6B2 CAS NAN SING N N 14 6B2 CAO NAN SING N N 15 6B2 CAO OAT DOUB N N 16 6B2 CAU CAV DOUB Y N 17 6B2 CAU CAZ SING Y N 18 6B2 CAV CAW SING Y N 19 6B2 CAZ CAY DOUB Y N 20 6B2 CAW CAX DOUB Y N 21 6B2 NAN CAB SING N N 22 6B2 CAY CAX SING Y N 23 6B2 CAX CL SING N N 24 6B2 CAB CAC DOUB Y N 25 6B2 CAB CAA SING Y N 26 6B2 CAC CAD SING Y N 27 6B2 CAA CAF DOUB Y N 28 6B2 CAM NAG SING N N 29 6B2 CAD NAG SING N N 30 6B2 CAD CAE DOUB Y N 31 6B2 CAF CAE SING Y N 32 6B2 NAG CAH SING N N 33 6B2 CAE CAJ SING N N 34 6B2 CAH OAL DOUB N N 35 6B2 CAH CAI SING N N 36 6B2 CAJ CAI DOUB N N 37 6B2 CAJ CAK SING N N 38 6B2 CAK H1 SING N N 39 6B2 CAK H2 SING N N 40 6B2 CAK H3 SING N N 41 6B2 CAI H4 SING N N 42 6B2 CAM H5 SING N N 43 6B2 CAM H6 SING N N 44 6B2 CAM H7 SING N N 45 6B2 CAC H8 SING N N 46 6B2 CAF H9 SING N N 47 6B2 CAA H10 SING N N 48 6B2 CAP H11 SING N N 49 6B2 CAP H12 SING N N 50 6B2 CAQ H13 SING N N 51 6B2 CAQ H14 SING N N 52 6B2 CAR H15 SING N N 53 6B2 NBA H16 SING N N 54 6B2 CBD H17 SING N N 55 6B2 CBD H18 SING N N 56 6B2 CBG H19 SING N N 57 6B2 CBI H20 SING N N 58 6B2 CBI H21 SING N N 59 6B2 CBI H22 SING N N 60 6B2 CBH H23 SING N N 61 6B2 CBH H24 SING N N 62 6B2 CBH H25 SING N N 63 6B2 CAS H26 SING N N 64 6B2 CAV H27 SING N N 65 6B2 CAW H28 SING N N 66 6B2 CAY H29 SING N N 67 6B2 CAZ H30 SING N N 68 # 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 6B2 SMILES ACDLabs 12.01 "CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C" 6B2 InChI InChI 1.03 "InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1" 6B2 InChIKey InChI 1.03 LVDRREOUMKACNJ-BKMJKUGQSA-N 6B2 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C" 6B2 SMILES CACTVS 3.385 "CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C" 6B2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C" 6B2 SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C" # 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 6B2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide" 6B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{R},3~{S})-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)-6-oxidanylidene-piperidin-3-yl]-2-methyl-propane-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6B2 "Create component" 2016-02-29 EBI 6B2 "Initial release" 2016-03-30 RCSB #