data_L6V # _chem_comp.id L6V _chem_comp.name "N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2020-02-07 _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 388.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6V _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 6NWB _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 L6V CAA C1 C 0 1 Y N N 17.912 30.793 -9.633 -3.747 0.360 1.060 CAA L6V 1 L6V CAB C2 C 0 1 Y N N 18.670 30.186 -10.632 -3.217 0.373 -0.219 CAB L6V 2 L6V CAC C3 C 0 1 Y N N 19.940 30.664 -10.937 -4.027 0.123 -1.312 CAC L6V 3 L6V CAD C4 C 0 1 Y N N 20.449 31.747 -10.225 -5.369 -0.143 -1.134 CAD L6V 4 L6V CAE C5 C 0 1 Y N N 19.694 32.349 -9.222 -5.910 -0.159 0.153 CAE L6V 5 L6V CAF C6 C 0 1 Y N N 18.424 31.874 -8.923 -5.087 0.096 1.252 CAF L6V 6 L6V CAG C7 C 0 1 N N N 20.220 33.466 -8.485 -7.302 -0.434 0.345 CAG L6V 7 L6V CAI C8 C 0 1 N N N 18.085 29.025 -11.403 -1.753 0.663 -0.421 CAI L6V 8 L6V CAL C9 C 0 1 N N N 20.762 26.436 -9.892 1.380 0.331 0.312 CAL L6V 9 L6V CAO C10 C 0 1 N N N 22.272 26.535 -9.695 2.773 0.842 0.050 CAO L6V 10 L6V CAP C11 C 0 1 Y N N 22.947 25.689 -10.788 3.736 -0.317 0.024 CAP L6V 11 L6V CAR C12 C 0 1 Y N N 23.707 23.668 -11.734 5.367 -1.628 -0.910 CAR L6V 12 L6V CAS C13 C 0 1 Y N N 23.110 24.242 -10.676 4.576 -0.563 -1.048 CAS L6V 13 L6V CAT C14 C 0 1 Y N N 23.407 26.207 -11.932 3.848 -1.179 1.036 CAT L6V 14 L6V CAU C15 C 0 1 N N N 22.521 28.225 -7.248 2.230 3.713 -0.164 CAU L6V 15 L6V CAV C16 C 0 1 N N N 21.944 26.816 -7.224 2.197 2.992 1.185 CAV L6V 16 L6V CAW C17 C 0 1 N N N 22.585 25.967 -8.308 3.176 1.816 1.159 CAW L6V 17 L6V CAX C18 C 0 1 N N N 22.761 27.988 -9.720 2.806 1.563 -1.299 CAX L6V 18 L6V CAY C19 C 0 1 N N N 22.208 28.872 -8.590 1.827 2.739 -1.273 CAY L6V 19 L6V NAH N1 N 0 1 N N N 20.635 34.375 -7.882 -8.406 -0.651 0.498 NAH L6V 20 L6V NAK N2 N 0 1 N N N 20.166 27.497 -10.447 0.757 -0.432 -0.608 NAK L6V 21 L6V OAM O1 O 0 1 N N N 18.125 26.456 -11.557 -0.832 -1.444 0.933 OAM L6V 22 L6V OAN O2 O 0 1 N N N 17.912 27.487 -9.349 -1.121 -1.689 -1.512 OAN L6V 23 L6V OAZ O3 O 0 1 N N N 20.179 25.401 -9.575 0.818 0.606 1.352 OAZ L6V 24 L6V SAJ S1 S 0 1 N N N 18.514 27.475 -10.649 -0.817 -0.891 -0.376 SAJ L6V 25 L6V SAQ S2 S 0 1 Y N N 24.034 24.905 -12.825 5.071 -2.383 0.651 SAQ L6V 26 L6V H1 H1 H 0 1 N N N 16.923 30.423 -9.409 -3.108 0.552 1.909 H1 L6V 27 L6V H2 H2 H 0 1 N N N 20.525 30.200 -11.718 -3.608 0.135 -2.307 H2 L6V 28 L6V H3 H3 H 0 1 N N N 21.436 32.122 -10.452 -6.000 -0.338 -1.989 H3 L6V 29 L6V H4 H4 H 0 1 N N N 17.838 32.340 -8.145 -5.498 0.081 2.251 H4 L6V 30 L6V H5 H5 H 0 1 N N N 18.475 29.044 -12.432 -1.608 1.146 -1.387 H5 L6V 31 L6V H6 H6 H 0 1 N N N 16.990 29.123 -11.424 -1.400 1.323 0.372 H6 L6V 32 L6V H7 H7 H 0 1 N N N 23.932 22.619 -11.859 6.083 -1.971 -1.641 H7 L6V 33 L6V H8 H8 H 0 1 N N N 22.779 23.681 -9.815 4.590 0.061 -1.930 H8 L6V 34 L6V H9 H9 H 0 1 N N N 23.384 27.245 -12.229 3.276 -1.143 1.951 H9 L6V 35 L6V H10 H10 H 0 1 N N N 23.611 28.179 -7.107 1.533 4.551 -0.146 H10 L6V 36 L6V H11 H11 H 0 1 N N N 22.072 28.820 -6.439 3.238 4.083 -0.354 H11 L6V 37 L6V H12 H12 H 0 1 N N N 20.859 26.865 -7.396 2.484 3.686 1.975 H12 L6V 38 L6V H13 H13 H 0 1 N N N 22.140 26.360 -6.242 1.190 2.622 1.375 H13 L6V 39 L6V H14 H14 H 0 1 N N N 22.195 24.941 -8.241 3.152 1.303 2.120 H14 L6V 40 L6V H15 H15 H 0 1 N N N 23.675 25.955 -8.160 4.183 2.186 0.969 H15 L6V 41 L6V H16 H16 H 0 1 N N N 23.858 27.981 -9.644 3.813 1.932 -1.489 H16 L6V 42 L6V H17 H17 H 0 1 N N N 22.463 28.433 -10.681 2.519 0.869 -2.089 H17 L6V 43 L6V H18 H18 H 0 1 N N N 22.677 29.866 -8.637 0.820 2.369 -1.083 H18 L6V 44 L6V H19 H19 H 0 1 N N N 21.119 28.975 -8.703 1.851 3.252 -2.234 H19 L6V 45 L6V H20 H20 H 0 1 N N N 20.703 28.289 -10.735 1.231 -0.713 -1.406 H20 L6V 46 # # 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 L6V SAQ CAT SING Y N 1 L6V SAQ CAR SING Y N 2 L6V CAT CAP DOUB Y N 3 L6V CAR CAS DOUB Y N 4 L6V OAM SAJ DOUB N N 5 L6V CAI SAJ SING N N 6 L6V CAI CAB SING N N 7 L6V CAC CAB DOUB Y N 8 L6V CAC CAD SING Y N 9 L6V CAP CAS SING Y N 10 L6V CAP CAO SING N N 11 L6V SAJ NAK SING N N 12 L6V SAJ OAN DOUB N N 13 L6V CAB CAA SING Y N 14 L6V NAK CAL SING N N 15 L6V CAD CAE DOUB Y N 16 L6V CAL CAO SING N N 17 L6V CAL OAZ DOUB N N 18 L6V CAX CAO SING N N 19 L6V CAX CAY SING N N 20 L6V CAO CAW SING N N 21 L6V CAA CAF DOUB Y N 22 L6V CAE CAF SING Y N 23 L6V CAE CAG SING N N 24 L6V CAY CAU SING N N 25 L6V CAG NAH TRIP N N 26 L6V CAW CAV SING N N 27 L6V CAU CAV SING N N 28 L6V CAA H1 SING N N 29 L6V CAC H2 SING N N 30 L6V CAD H3 SING N N 31 L6V CAF H4 SING N N 32 L6V CAI H5 SING N N 33 L6V CAI H6 SING N N 34 L6V CAR H7 SING N N 35 L6V CAS H8 SING N N 36 L6V CAT H9 SING N N 37 L6V CAU H10 SING N N 38 L6V CAU H11 SING N N 39 L6V CAV H12 SING N N 40 L6V CAV H13 SING N N 41 L6V CAW H14 SING N N 42 L6V CAW H15 SING N N 43 L6V CAX H16 SING N N 44 L6V CAX H17 SING N N 45 L6V CAY H18 SING N N 46 L6V CAY H19 SING N N 47 L6V NAK H20 SING N N 48 # # 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 L6V SMILES ACDLabs 12.01 "c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N" L6V InChI InChI 1.03 "InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)" L6V InChIKey InChI 1.03 KAEXAGMLFGNNER-UHFFFAOYSA-N L6V SMILES_CANONICAL CACTVS 3.385 "O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3" L6V SMILES CACTVS 3.385 "O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3" L6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N" L6V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#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 L6V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide" L6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(4-cyanophenyl)methylsulfonyl]-1-thiophen-3-yl-cyclohexane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L6V "Create component" 2019-02-07 RCSB L6V "Initial release" 2020-02-12 RCSB ##