data_LCR # _chem_comp.id LCR _chem_comp.name "(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms R-levocetirizine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 388.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCR _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 5DQF _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 LCR OAC O1 O 0 1 N N N -64.846 44.022 3.825 -6.244 -0.132 -1.764 OAC LCR 1 LCR CBA C1 C 0 1 N N N -64.048 43.363 4.536 -6.573 0.884 -1.200 CBA LCR 2 LCR OAD O2 O 0 1 N N N -63.304 43.831 5.427 -7.477 1.702 -1.762 OAD LCR 3 LCR CAZ C2 C 0 1 N N N -63.993 41.864 4.342 -5.973 1.230 0.139 CAZ LCR 4 LCR OAB O3 O 0 1 N N N -62.786 41.619 3.581 -5.051 0.210 0.526 OAB LCR 5 LCR CAO C3 C 0 1 N N N -61.807 40.699 4.109 -4.423 0.443 1.788 CAO LCR 6 LCR CAL C4 C 0 1 N N N -60.780 40.349 3.051 -3.461 -0.706 2.099 CAL LCR 7 LCR NAF N1 N 0 1 N N N -59.742 39.466 3.678 -2.369 -0.710 1.117 NAF LCR 8 LCR CAJ C5 C 0 1 N N N -58.447 40.153 3.763 -1.559 -1.931 1.235 CAJ LCR 9 LCR CAH C6 C 0 1 N N N -57.452 39.230 4.501 -0.484 -1.934 0.145 CAH LCR 10 LCR CAI C7 C 0 1 N N N -59.562 38.212 2.920 -1.532 0.490 1.255 CAI LCR 11 LCR CAG C8 C 0 1 N N N -58.537 37.299 3.588 -0.457 0.487 0.166 CAG LCR 12 LCR NAE N2 N 0 1 N N N -57.211 37.955 3.783 0.353 -0.734 0.283 NAE LCR 13 LCR CAK C9 C 0 1 N N R -56.291 37.039 4.561 1.445 -0.738 -0.699 CAK LCR 14 LCR CAM C10 C 0 1 Y N N -56.121 35.685 3.851 2.334 0.456 -0.467 CAM LCR 15 LCR CAP C11 C 0 1 Y N N -56.350 34.511 4.575 2.842 1.160 -1.543 CAP LCR 16 LCR CAT C12 C 0 1 Y N N -56.254 33.266 3.950 3.657 2.255 -1.331 CAT LCR 17 LCR CAX C13 C 0 1 Y N N -55.939 33.181 2.593 3.966 2.648 -0.041 CAX LCR 18 LCR CLAA CL1 CL 0 0 N N N -55.828 31.614 1.817 4.990 4.024 0.227 CLAA LCR 19 LCR CAU C14 C 0 1 Y N N -55.724 34.353 1.863 3.458 1.943 1.036 CAU LCR 20 LCR CAQ C15 C 0 1 Y N N -55.823 35.598 2.489 2.638 0.851 0.823 CAQ LCR 21 LCR CAN C16 C 0 1 Y N N -54.955 37.679 4.962 2.252 -2.002 -0.548 CAN LCR 22 LCR CAR C17 C 0 1 Y N N -54.744 37.985 6.310 2.713 -2.665 -1.670 CAR LCR 23 LCR CAV C18 C 0 1 Y N N -53.559 38.589 6.729 3.453 -3.825 -1.531 CAV LCR 24 LCR CAY C19 C 0 1 Y N N -52.577 38.901 5.795 3.732 -4.321 -0.271 CAY LCR 25 LCR CAW C20 C 0 1 Y N N -52.786 38.595 4.452 3.270 -3.657 0.850 CAW LCR 26 LCR CAS C21 C 0 1 Y N N -53.968 37.994 4.032 2.535 -2.495 0.712 CAS LCR 27 LCR H1 H1 H 0 1 N N N -63.433 44.770 5.487 -7.836 1.435 -2.619 H1 LCR 28 LCR H2 H2 H 0 1 N N N -64.876 41.515 3.786 -5.451 2.184 0.067 H2 LCR 29 LCR H3 H3 H 0 1 N N N -63.946 41.352 5.314 -6.766 1.305 0.884 H3 LCR 30 LCR H4 H4 H 0 1 N N N -62.315 39.780 4.438 -3.868 1.381 1.751 H4 LCR 31 LCR H5 H5 H 0 1 N N N -61.299 41.164 4.966 -5.183 0.502 2.567 H5 LCR 32 LCR H6 H6 H 0 1 N N N -60.308 41.268 2.672 -3.049 -0.574 3.100 H6 LCR 33 LCR H7 H7 H 0 1 N N N -61.268 39.818 2.220 -3.999 -1.653 2.049 H7 LCR 34 LCR H9 H9 H 0 1 N N N -58.074 40.368 2.751 -1.084 -1.958 2.215 H9 LCR 35 LCR H10 H10 H 0 1 N N N -58.562 41.095 4.319 -2.200 -2.805 1.116 H10 LCR 36 LCR H11 H11 H 0 1 N N N -56.494 39.760 4.608 0.136 -2.824 0.249 H11 LCR 37 LCR H12 H12 H 0 1 N N N -57.858 39.001 5.498 -0.961 -1.934 -0.835 H12 LCR 38 LCR H13 H13 H 0 1 N N N -59.217 38.454 1.904 -2.152 1.380 1.152 H13 LCR 39 LCR H14 H14 H 0 1 N N N -60.527 37.686 2.864 -1.056 0.490 2.236 H14 LCR 40 LCR H15 H15 H 0 1 N N N -58.926 36.996 4.571 -0.933 0.514 -0.815 H15 LCR 41 LCR H16 H16 H 0 1 N N N -58.398 36.408 2.958 0.183 1.361 0.284 H16 LCR 42 LCR H18 H18 H 0 1 N N N -56.811 36.817 5.505 1.029 -0.691 -1.705 H18 LCR 43 LCR H19 H19 H 0 1 N N N -56.603 34.567 5.624 2.601 0.853 -2.550 H19 LCR 44 LCR H20 H20 H 0 1 N N N -56.424 32.364 4.520 4.054 2.805 -2.172 H20 LCR 45 LCR H21 H21 H 0 1 N N N -55.481 34.296 0.812 3.695 2.251 2.044 H21 LCR 46 LCR H22 H22 H 0 1 N N N -55.668 36.500 1.916 2.241 0.301 1.663 H22 LCR 47 LCR H23 H23 H 0 1 N N N -55.509 37.751 7.036 2.495 -2.278 -2.654 H23 LCR 48 LCR H24 H24 H 0 1 N N N -53.405 38.813 7.774 3.813 -4.343 -2.407 H24 LCR 49 LCR H25 H25 H 0 1 N N N -51.659 39.377 6.108 4.309 -5.227 -0.163 H25 LCR 50 LCR H26 H26 H 0 1 N N N -52.020 38.828 3.727 3.487 -4.045 1.834 H26 LCR 51 LCR H27 H27 H 0 1 N N N -54.120 37.772 2.986 2.175 -1.976 1.588 H27 LCR 52 # # 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 LCR CLAA CAX SING N N 1 LCR CAU CAQ DOUB Y N 2 LCR CAU CAX SING Y N 3 LCR CAQ CAM SING Y N 4 LCR CAX CAT DOUB Y N 5 LCR CAI CAG SING N N 6 LCR CAI NAF SING N N 7 LCR CAL NAF SING N N 8 LCR CAL CAO SING N N 9 LCR OAB CAO SING N N 10 LCR OAB CAZ SING N N 11 LCR CAG NAE SING N N 12 LCR NAF CAJ SING N N 13 LCR CAJ CAH SING N N 14 LCR NAE CAH SING N N 15 LCR NAE CAK SING N N 16 LCR OAC CBA DOUB N N 17 LCR CAM CAK SING N N 18 LCR CAM CAP DOUB Y N 19 LCR CAT CAP SING Y N 20 LCR CAS CAW DOUB Y N 21 LCR CAS CAN SING Y N 22 LCR CAZ CBA SING N N 23 LCR CAW CAY SING Y N 24 LCR CBA OAD SING N N 25 LCR CAK CAN SING N N 26 LCR CAN CAR DOUB Y N 27 LCR CAY CAV DOUB Y N 28 LCR CAR CAV SING Y N 29 LCR OAD H1 SING N N 30 LCR CAZ H2 SING N N 31 LCR CAZ H3 SING N N 32 LCR CAO H4 SING N N 33 LCR CAO H5 SING N N 34 LCR CAL H6 SING N N 35 LCR CAL H7 SING N N 36 LCR CAJ H9 SING N N 37 LCR CAJ H10 SING N N 38 LCR CAH H11 SING N N 39 LCR CAH H12 SING N N 40 LCR CAI H13 SING N N 41 LCR CAI H14 SING N N 42 LCR CAG H15 SING N N 43 LCR CAG H16 SING N N 44 LCR CAK H18 SING N N 45 LCR CAP H19 SING N N 46 LCR CAT H20 SING N N 47 LCR CAU H21 SING N N 48 LCR CAQ H22 SING N N 49 LCR CAR H23 SING N N 50 LCR CAV H24 SING N N 51 LCR CAY H25 SING N N 52 LCR CAW H26 SING N N 53 LCR CAS H27 SING N N 54 # # 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 LCR SMILES ACDLabs 12.01 "O=C(O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3" LCR InChI InChI 1.03 "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1" LCR InChIKey InChI 1.03 ZKLPARSLTMPFCP-OAQYLSRUSA-N LCR SMILES_CANONICAL CACTVS 3.385 "OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3" LCR SMILES CACTVS 3.385 "OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3" LCR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O" LCR SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O" # # 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 LCR "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" LCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic 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 LCR "Create component" 2015-09-16 RCSB LCR "Initial release" 2015-12-23 RCSB LCR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LCR _pdbx_chem_comp_synonyms.name R-levocetirizine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##