data_4LB # _chem_comp.id 4LB _chem_comp.name "trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-09 _chem_comp.pdbx_modified_date 2016-04-29 _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 325.787 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LB _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 4Z8D _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 4LB C1 C1 C 0 1 Y N N -26.361 15.443 -42.603 -4.740 2.754 -0.353 C1 4LB 1 4LB C2 C2 C 0 1 Y N N -25.507 16.041 -41.680 -6.083 2.458 -0.213 C2 4LB 2 4LB C3 C3 C 0 1 Y N N -25.145 17.364 -41.859 -6.484 1.154 0.011 C3 4LB 3 4LB C7 C4 C 0 1 N N N -26.990 18.306 -45.055 -3.169 -0.657 0.039 C7 4LB 4 4LB C9 C5 C 0 1 N N N -27.566 16.700 -46.787 -0.805 -0.951 -0.104 C9 4LB 5 4LB C12 C6 C 0 1 N N N -28.284 14.871 -48.322 1.582 -1.427 -0.222 C12 4LB 6 4LB C13 C7 C 0 1 N N N -28.580 15.509 -49.689 2.887 -0.658 -0.442 C13 4LB 7 4LB C15 C8 C 0 1 N N N -30.084 15.846 -49.800 4.054 -1.645 -0.513 C15 4LB 8 4LB C16 C9 C 0 1 N N N -30.471 16.369 -51.221 5.359 -0.876 -0.733 C16 4LB 9 4LB C19 C10 C 0 1 N N N -28.462 15.180 -52.212 4.413 1.081 0.499 C19 4LB 10 4LB C20 C11 C 0 1 N N N -28.035 14.627 -50.823 3.109 0.313 0.719 C20 4LB 11 4LB C21 C12 C 0 1 N N N -30.576 15.717 -53.595 6.866 0.852 0.211 C21 4LB 12 4LB C4 C13 C 0 1 Y N N -25.626 18.094 -42.949 -5.541 0.145 0.095 C4 4LB 13 4LB C5 C14 C 0 1 Y N N -26.492 17.496 -43.871 -4.196 0.442 -0.046 C5 4LB 14 4LB C6 C15 C 0 1 Y N N -26.843 16.151 -43.696 -3.797 1.745 -0.275 C6 4LB 15 4LB O8 O1 O 0 1 N N N -27.986 17.625 -45.879 -1.843 -0.096 -0.151 O8 4LB 16 4LB O10 O2 O 0 1 N N N -26.371 16.626 -47.029 -1.001 -2.135 0.091 O10 4LB 17 4LB N11 N1 N 0 1 N N N -28.527 15.913 -47.329 0.452 -0.495 -0.273 N11 4LB 18 4LB C17 C16 C 0 1 N N N -30.001 15.312 -52.250 5.581 0.095 0.428 C17 4LB 19 4LB O22 O3 O 0 1 N N N -31.556 15.192 -54.008 8.028 0.188 0.116 O22 4LB 20 4LB O23 O4 O 0 1 N N N -30.103 16.690 -54.348 6.849 2.057 0.122 O23 4LB 21 4LB CL1 CL1 CL 0 0 N N N -25.100 19.761 -43.151 -6.043 -1.492 0.377 CL1 4LB 22 4LB H1 H1 H 0 1 N N N -26.653 14.412 -42.467 -4.427 3.773 -0.528 H1 4LB 23 4LB H2 H2 H 0 1 N N N -25.133 15.480 -40.836 -6.819 3.245 -0.277 H2 4LB 24 4LB H3 H3 H 0 1 N N N -24.484 17.838 -41.149 -7.533 0.923 0.122 H3 4LB 25 4LB H4 H4 H 0 1 N N N -26.127 18.551 -45.691 -3.225 -1.132 1.019 H4 4LB 26 4LB H5 H5 H 0 1 N N N -27.438 19.235 -44.672 -3.365 -1.398 -0.736 H5 4LB 27 4LB H6 H6 H 0 1 N N N -28.952 14.014 -48.148 1.468 -2.180 -1.001 H6 4LB 28 4LB H7 H7 H 0 1 N N N -27.237 14.536 -48.276 1.607 -1.913 0.753 H7 4LB 29 4LB H8 H8 H 0 1 N N N -28.032 16.462 -49.727 2.826 -0.100 -1.376 H8 4LB 30 4LB H9 H9 H 0 1 N N N -30.328 16.621 -49.059 4.115 -2.203 0.421 H9 4LB 31 4LB H10 H10 H 0 1 N N N -30.667 14.938 -49.586 3.895 -2.336 -1.340 H10 4LB 32 4LB H11 H11 H 0 1 N N N -29.973 17.330 -51.416 6.190 -1.579 -0.784 H11 4LB 33 4LB H12 H12 H 0 1 N N N -31.561 16.500 -51.289 5.298 -0.317 -1.667 H12 4LB 34 4LB H13 H13 H 0 1 N N N -28.132 14.489 -53.001 4.353 1.640 -0.435 H13 4LB 35 4LB H14 H14 H 0 1 N N N -28.003 16.167 -52.373 4.572 1.773 1.326 H14 4LB 36 4LB H15 H15 H 0 1 N N N -28.428 13.606 -50.706 2.277 1.016 0.769 H15 4LB 37 4LB H16 H16 H 0 1 N N N -26.937 14.606 -50.766 3.170 -0.246 1.653 H16 4LB 38 4LB H17 H17 H 0 1 N N N -27.489 15.664 -44.412 -2.749 1.976 -0.394 H17 4LB 39 4LB H18 H18 H 0 1 N N N -29.470 16.056 -47.027 0.609 0.449 -0.429 H18 4LB 40 4LB H19 H19 H 0 1 N N N -30.434 14.342 -51.964 5.642 -0.464 1.362 H19 4LB 41 4LB H20 H20 H 0 1 N N N -31.810 15.596 -54.830 8.826 0.716 -0.023 H20 4LB 42 # 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 4LB O23 C21 DOUB N N 1 4LB O22 C21 SING N N 2 4LB C21 C17 SING N N 3 4LB C17 C19 SING N N 4 4LB C17 C16 SING N N 5 4LB C19 C20 SING N N 6 4LB C16 C15 SING N N 7 4LB C20 C13 SING N N 8 4LB C15 C13 SING N N 9 4LB C13 C12 SING N N 10 4LB C12 N11 SING N N 11 4LB N11 C9 SING N N 12 4LB O10 C9 DOUB N N 13 4LB C9 O8 SING N N 14 4LB O8 C7 SING N N 15 4LB C7 C5 SING N N 16 4LB C5 C6 DOUB Y N 17 4LB C5 C4 SING Y N 18 4LB C6 C1 SING Y N 19 4LB CL1 C4 SING N N 20 4LB C4 C3 DOUB Y N 21 4LB C1 C2 DOUB Y N 22 4LB C3 C2 SING Y N 23 4LB C1 H1 SING N N 24 4LB C2 H2 SING N N 25 4LB C3 H3 SING N N 26 4LB C7 H4 SING N N 27 4LB C7 H5 SING N N 28 4LB C12 H6 SING N N 29 4LB C12 H7 SING N N 30 4LB C13 H8 SING N N 31 4LB C15 H9 SING N N 32 4LB C15 H10 SING N N 33 4LB C16 H11 SING N N 34 4LB C16 H12 SING N N 35 4LB C19 H13 SING N N 36 4LB C19 H14 SING N N 37 4LB C20 H15 SING N N 38 4LB C20 H16 SING N N 39 4LB C6 H17 SING N N 40 4LB N11 H18 SING N N 41 4LB C17 H19 SING N N 42 4LB O22 H20 SING N N 43 # 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 4LB SMILES ACDLabs 12.01 "c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl" 4LB InChI InChI 1.03 "InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-" 4LB InChIKey InChI 1.03 QQCVEOBSORPHSZ-HAQNSBGRSA-N 4LB SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl" 4LB SMILES CACTVS 3.385 "OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2Cl" 4LB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl" 4LB SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl" # 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 4LB "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid" 4LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]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 4LB "Create component" 2015-04-09 RCSB 4LB "Initial release" 2016-05-04 RCSB #