data_L6P # _chem_comp.id L6P _chem_comp.name "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O3" _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 2019-11-01 _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 326.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6P _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 6NWC _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 L6P CAA C1 C 0 1 Y N N 20.900 32.206 -10.002 -3.414 0.390 -0.001 CAA L6P 1 L6P CAB C2 C 0 1 Y N N 20.217 32.791 -8.941 -3.932 -0.906 0.041 CAB L6P 2 L6P CAC C3 C 0 1 Y N N 19.139 32.131 -8.363 -3.185 -1.932 0.623 CAC L6P 3 L6P CAD C4 C 0 1 Y N N 18.734 30.888 -8.852 -1.940 -1.659 1.153 CAD L6P 4 L6P CAE C5 C 0 1 Y N N 19.412 30.292 -9.912 -1.433 -0.373 1.109 CAE L6P 5 L6P CAF C6 C 0 1 Y N N 20.490 30.966 -10.492 -2.168 0.648 0.533 CAF L6P 6 L6P CAG C7 C 0 1 N N N 20.650 34.079 -8.455 -5.224 -1.182 -0.511 CAG L6P 7 L6P CAI C8 C 0 1 N N N 21.974 32.895 -10.583 -4.210 1.502 -0.632 CAI L6P 8 L6P CAJ C9 C 0 1 N N N 22.717 32.171 -11.699 -3.511 2.849 -0.828 CAJ L6P 9 L6P CAK C10 C 0 1 N N N 23.375 32.356 -10.333 -4.584 2.694 0.252 CAK L6P 10 L6P CAL C11 C 0 1 N N N 19.001 29.043 -10.406 -0.073 -0.083 1.690 CAL L6P 11 L6P CAM C12 C 0 1 N N N 19.750 27.857 -9.749 0.978 -0.265 0.626 CAM L6P 12 L6P CAO C13 C 0 1 N N N 22.003 26.889 -9.204 3.299 -0.236 -0.116 CAO L6P 13 L6P CAQ C14 C 0 1 N N N 23.647 28.355 -7.296 4.442 2.461 -0.171 CAQ L6P 14 L6P CAR C15 C 0 1 N N N 22.207 27.965 -6.975 4.717 1.500 0.987 CAR L6P 15 L6P CAS C16 C 0 1 N N N 21.840 26.683 -7.686 4.679 0.059 0.474 CAS L6P 16 L6P CAT C17 C 0 1 N N N 23.458 27.274 -9.508 3.023 0.725 -1.275 CAT L6P 17 L6P CAU C18 C 0 1 N N N 23.800 28.568 -8.795 3.062 2.166 -0.762 CAU L6P 18 L6P CAV C19 C 0 1 N N N 21.695 25.586 -9.965 3.261 -1.655 -0.621 CAV L6P 19 L6P NAH N1 N 0 1 N N N 21.018 35.114 -8.081 -6.249 -1.401 -0.949 NAH L6P 20 L6P NAN N2 N 0 1 N N N 21.098 27.947 -9.715 2.277 -0.058 0.919 NAN L6P 21 L6P OAP O1 O 0 1 N N N 19.117 26.902 -9.297 0.655 -0.598 -0.495 OAP L6P 22 L6P OAW O2 O 0 1 N N N 21.356 25.700 -11.167 4.285 -2.209 -0.944 OAW L6P 23 L6P OAX O3 O 0 1 N N N 21.797 24.507 -9.336 2.089 -2.304 -0.712 OAX L6P 24 L6P H1 H1 H 0 1 N N N 18.614 32.581 -7.534 -3.580 -2.937 0.658 H1 L6P 25 L6P H2 H2 H 0 1 N N N 17.889 30.385 -8.405 -1.361 -2.452 1.604 H2 L6P 26 L6P H3 H3 H 0 1 N N N 21.011 30.523 -11.328 -1.766 1.650 0.502 H3 L6P 27 L6P H4 H4 H 0 1 N N N 21.893 33.987 -10.692 -4.930 1.193 -1.391 H4 L6P 28 L6P H5 H5 H 0 1 N N N 22.389 31.172 -12.021 -2.475 2.930 -0.500 H5 L6P 29 L6P H6 H6 H 0 1 N N N 23.087 32.733 -12.569 -3.770 3.426 -1.716 H6 L6P 30 L6P H7 H7 H 0 1 N N N 23.521 31.490 -9.671 -5.549 3.169 0.074 H7 L6P 31 L6P H8 H8 H 0 1 N N N 24.220 33.051 -10.219 -4.253 2.673 1.290 H8 L6P 32 L6P H9 H9 H 0 1 N N N 17.924 28.927 -10.214 -0.046 0.944 2.055 H9 L6P 33 L6P H10 H10 H 0 1 N N N 19.185 29.017 -11.490 0.123 -0.767 2.515 H10 L6P 34 L6P H11 H11 H 0 1 N N N 24.324 27.552 -6.970 4.469 3.488 0.194 H11 L6P 35 L6P H12 H12 H 0 1 N N N 23.900 29.286 -6.767 5.202 2.329 -0.941 H12 L6P 36 L6P H13 H13 H 0 1 N N N 21.532 28.768 -7.304 5.701 1.710 1.408 H13 L6P 37 L6P H14 H14 H 0 1 N N N 22.104 27.820 -5.889 3.957 1.632 1.757 H14 L6P 38 L6P H15 H15 H 0 1 N N N 20.796 26.421 -7.459 4.875 -0.626 1.299 H15 L6P 39 L6P H16 H16 H 0 1 N N N 22.503 25.872 -7.350 5.439 -0.073 -0.296 H16 L6P 40 L6P H17 H17 H 0 1 N N N 24.129 26.475 -9.159 3.784 0.593 -2.044 H17 L6P 41 L6P H18 H18 H 0 1 N N N 23.582 27.409 -10.593 2.040 0.515 -1.695 H18 L6P 42 L6P H19 H19 H 0 1 N N N 24.837 28.854 -9.024 2.302 2.298 0.008 H19 L6P 43 L6P H20 H20 H 0 1 N N N 23.118 29.365 -9.127 2.866 2.851 -1.587 H20 L6P 44 L6P H21 H21 H 0 1 N N N 21.515 28.788 -10.059 2.535 0.208 1.815 H21 L6P 45 L6P H22 H22 H 0 1 N N N 21.577 23.783 -9.911 2.116 -3.213 -1.042 H22 L6P 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 L6P CAJ CAI SING N N 1 L6P CAJ CAK SING N N 2 L6P OAW CAV DOUB N N 3 L6P CAI CAK SING N N 4 L6P CAI CAA SING N N 5 L6P CAF CAA DOUB Y N 6 L6P CAF CAE SING Y N 7 L6P CAL CAE SING N N 8 L6P CAL CAM SING N N 9 L6P CAA CAB SING Y N 10 L6P CAV OAX SING N N 11 L6P CAV CAO SING N N 12 L6P CAE CAD DOUB Y N 13 L6P CAM NAN SING N N 14 L6P CAM OAP DOUB N N 15 L6P NAN CAO SING N N 16 L6P CAT CAO SING N N 17 L6P CAT CAU SING N N 18 L6P CAO CAS SING N N 19 L6P CAB CAG SING N N 20 L6P CAB CAC DOUB Y N 21 L6P CAD CAC SING Y N 22 L6P CAU CAQ SING N N 23 L6P CAG NAH TRIP N N 24 L6P CAS CAR SING N N 25 L6P CAQ CAR SING N N 26 L6P CAC H1 SING N N 27 L6P CAD H2 SING N N 28 L6P CAF H3 SING N N 29 L6P CAI H4 SING N N 30 L6P CAJ H5 SING N N 31 L6P CAJ H6 SING N N 32 L6P CAK H7 SING N N 33 L6P CAK H8 SING N N 34 L6P CAL H9 SING N N 35 L6P CAL H10 SING N N 36 L6P CAQ H11 SING N N 37 L6P CAQ H12 SING N N 38 L6P CAR H13 SING N N 39 L6P CAR H14 SING N N 40 L6P CAS H15 SING N N 41 L6P CAS H16 SING N N 42 L6P CAT H17 SING N N 43 L6P CAT H18 SING N N 44 L6P CAU H19 SING N N 45 L6P CAU H20 SING N N 46 L6P NAN H21 SING N N 47 L6P OAX H22 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 L6P SMILES ACDLabs 12.01 "c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3" L6P InChI InChI 1.03 "InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)" L6P InChIKey InChI 1.03 XZXSSWDGVSHUNZ-UHFFFAOYSA-N L6P SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3" L6P SMILES CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3" L6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N" L6P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)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 L6P "SYSTEMATIC NAME" ACDLabs 12.01 "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid" L6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(4-cyano-3-cyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic 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 L6P "Create component" 2019-02-07 RCSB L6P "Initial release" 2019-11-06 RCSB ##