data_2CJ # _chem_comp.id 2CJ _chem_comp.name "(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-30 _chem_comp.pdbx_modified_date 2012-03-30 _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 420.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CJ _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 3O68 _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 2CJ OAA OAA O 0 1 N N N 6.066 1.979 -3.832 -4.337 -1.431 1.887 OAA 2CJ 1 2CJ OAB OAB O 0 1 N N N 3.435 1.217 -3.202 -2.733 1.898 -0.251 OAB 2CJ 2 2CJ OAC OAC O 0 1 N N N 5.729 3.522 -5.190 -4.485 0.121 3.453 OAC 2CJ 3 2CJ CAD CAD C 0 1 Y N N 3.942 -2.383 3.844 4.639 -3.808 -0.587 CAD 2CJ 4 2CJ CAE CAE C 0 1 Y N N -2.192 -3.646 0.675 5.765 3.061 -0.132 CAE 2CJ 5 2CJ CAF CAF C 0 1 Y N N 4.082 -2.070 2.482 4.648 -3.446 0.748 CAF 2CJ 6 2CJ CAG CAG C 0 1 Y N N 2.734 -2.099 4.505 4.089 -2.960 -1.529 CAG 2CJ 7 2CJ CAH CAH C 0 1 Y N N -0.895 -3.666 0.135 5.629 2.549 1.145 CAH 2CJ 8 2CJ CAI CAI C 0 1 Y N N -2.562 -2.625 1.569 4.993 2.562 -1.163 CAI 2CJ 9 2CJ CAJ CAJ C 0 1 Y N N 3.017 -1.472 1.785 4.105 -2.236 1.139 CAJ 2CJ 10 2CJ CAK CAK C 0 1 Y N N 1.672 -1.495 3.808 3.546 -1.750 -1.138 CAK 2CJ 11 2CJ CAL CAL C 0 1 Y N N 0.026 -2.661 0.479 4.721 1.535 1.389 CAL 2CJ 12 2CJ CAM CAM C 0 1 Y N N -1.642 -1.616 1.907 4.085 1.548 -0.919 CAM 2CJ 13 2CJ CAN CAN C 0 1 N N N 2.424 6.530 -2.284 -6.071 -1.086 -1.899 CAN 2CJ 14 2CJ CAO CAO C 0 1 N N N 2.438 6.529 -3.820 -6.200 0.432 -2.175 CAO 2CJ 15 2CJ CAP CAP C 0 1 N N N 2.776 1.766 -0.412 -0.052 1.771 -0.681 CAP 2CJ 16 2CJ CAQ CAQ C 0 1 N N N 0.741 1.249 -1.785 -0.409 -0.716 -0.927 CAQ 2CJ 17 2CJ CAR CAR C 0 1 N N N 1.911 1.491 0.835 1.121 1.460 0.254 CAR 2CJ 18 2CJ CAS CAS C 0 1 N N N 0.053 0.691 -0.501 0.779 -0.929 0.018 CAS 2CJ 19 2CJ CAT CAT C 0 1 N N N 3.239 5.293 -1.838 -5.620 -1.128 -0.418 CAT 2CJ 20 2CJ CAU CAU C 0 1 N N N 3.607 5.605 -4.198 -5.023 1.059 -1.400 CAU 2CJ 21 2CJ CAV CAV C 0 1 N N N 5.132 3.925 -2.953 -4.829 0.730 1.086 CAV 2CJ 22 2CJ CAW CAW C 0 1 N N N 2.593 3.359 -3.435 -3.209 -0.404 -0.456 CAW 2CJ 23 2CJ CAX CAX C 0 1 N N N 5.653 3.110 -4.040 -4.532 -0.273 2.171 CAX 2CJ 24 2CJ CAY CAY C 0 1 N N N 2.720 2.090 -2.724 -2.288 0.788 -0.454 CAY 2CJ 25 2CJ CAZ CAZ C 0 1 Y N N 1.794 -1.161 2.437 3.553 -1.389 0.196 CAZ 2CJ 26 2CJ CBA CBA C 0 1 Y N N -0.331 -1.615 1.369 3.949 1.035 0.357 CBA 2CJ 27 2CJ CBB CBB C 0 1 N N N 0.642 -0.524 1.709 2.960 -0.071 0.623 CBB 2CJ 28 2CJ NBC NBC N 0 1 N N N 2.059 1.770 -1.638 -0.969 0.621 -0.679 NBC 2CJ 29 2CJ NBD NBD N 0 1 N N N 1.074 0.292 0.517 1.728 0.181 -0.137 NBD 2CJ 30 2CJ CBE CBE C 0 1 N N N 3.662 4.481 -3.112 -4.654 0.067 -0.282 CBE 2CJ 31 2CJ HAD HAD H 0 1 N N N 4.759 -2.840 4.382 5.068 -4.751 -0.893 HAD 2CJ 32 2CJ HAE HAE H 0 1 N N N -2.903 -4.413 0.404 6.471 3.856 -0.322 HAE 2CJ 33 2CJ HAF HAF H 0 1 N N N 5.007 -2.289 1.970 5.077 -4.108 1.484 HAF 2CJ 34 2CJ HAG HAG H 0 1 N N N 2.621 -2.345 5.550 4.083 -3.242 -2.572 HAG 2CJ 35 2CJ HAH HAH H 0 1 N N N -0.605 -4.454 -0.545 6.232 2.939 1.951 HAH 2CJ 36 2CJ HAI HAI H 0 1 N N N -3.554 -2.616 1.996 5.099 2.963 -2.161 HAI 2CJ 37 2CJ HAJ HAJ H 0 1 N N N 3.131 -1.245 0.735 4.111 -1.954 2.181 HAJ 2CJ 38 2CJ HAK HAK H 0 1 N N N 0.749 -1.283 4.327 3.115 -1.088 -1.875 HAK 2CJ 39 2CJ HAL HAL H 0 1 N N N 1.021 -2.685 0.059 4.615 1.134 2.386 HAL 2CJ 40 2CJ HAM HAM H 0 1 N N N -1.939 -0.831 2.586 3.482 1.157 -1.726 HAM 2CJ 41 2CJ HAN HAN H 0 1 N N N 2.880 7.452 -1.895 -7.032 -1.585 -2.025 HAN 2CJ 42 2CJ HANA HANA H 0 0 N N N 1.392 6.467 -1.908 -5.315 -1.533 -2.545 HANA 2CJ 43 2CJ HAO HAO H 0 1 N N N 1.488 6.151 -4.225 -6.106 0.636 -3.241 HAO 2CJ 44 2CJ HAOA HAOA H 0 0 N N N 2.592 7.544 -4.215 -7.150 0.809 -1.796 HAOA 2CJ 45 2CJ HAP HAP H 0 1 N N N 3.238 2.757 -0.289 -0.577 2.659 -0.327 HAP 2CJ 46 2CJ HAPA HAPA H 0 0 N N N 3.541 0.977 -0.472 0.319 1.941 -1.691 HAPA 2CJ 47 2CJ HAQ HAQ H 0 1 N N N 0.801 0.420 -2.505 -0.071 -0.785 -1.961 HAQ 2CJ 48 2CJ HAQA HAQA H 0 0 N N N 0.110 2.069 -2.158 -1.170 -1.473 -0.735 HAQA 2CJ 49 2CJ HAR HAR H 0 1 N N N 2.549 1.294 1.709 1.865 2.253 0.180 HAR 2CJ 50 2CJ HARA HARA H 0 0 N N N 1.272 2.358 1.058 0.761 1.393 1.280 HARA 2CJ 51 2CJ HAS HAS H 0 1 N N N -0.595 1.470 -0.073 0.423 -0.963 1.048 HAS 2CJ 52 2CJ HASA HASA H 0 0 N N N -0.549 -0.190 -0.770 1.274 -1.868 -0.227 HASA 2CJ 53 2CJ HAT HAT H 0 1 N N N 4.136 5.618 -1.290 -6.477 -1.003 0.245 HAT 2CJ 54 2CJ HATA HATA H 0 0 N N N 2.623 4.660 -1.182 -5.103 -2.063 -0.202 HATA 2CJ 55 2CJ HAU HAU H 0 1 N N N 3.443 5.168 -5.194 -4.173 1.205 -2.066 HAU 2CJ 56 2CJ HAUA HAUA H 0 0 N N N 4.551 6.169 -4.214 -5.326 2.013 -0.967 HAUA 2CJ 57 2CJ HAV HAV H 0 1 N N N 5.143 3.300 -2.048 -5.854 1.085 1.189 HAV 2CJ 58 2CJ HAVA HAVA H 0 0 N N N 5.797 4.796 -2.857 -4.142 1.572 1.172 HAVA 2CJ 59 2CJ HAW HAW H 0 1 N N N 2.677 3.135 -4.509 -3.112 -0.937 -1.403 HAW 2CJ 60 2CJ HAWA HAWA H 0 0 N N N 1.606 3.773 -3.179 -2.943 -1.071 0.364 HAWA 2CJ 61 2CJ HBB HBB H 0 1 N N N 0.151 0.217 2.357 2.730 -0.104 1.688 HBB 2CJ 62 2CJ H32 H32 H 0 1 N N N 6.116 2.852 -5.742 -4.292 -0.558 4.114 H32 2CJ 63 # 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 2CJ OAA CAX DOUB N N 1 2CJ OAB CAY DOUB N N 2 2CJ OAC CAX SING N N 3 2CJ CAD CAF DOUB Y N 4 2CJ CAD CAG SING Y N 5 2CJ CAD HAD SING N N 6 2CJ CAE CAH DOUB Y N 7 2CJ CAE CAI SING Y N 8 2CJ CAE HAE SING N N 9 2CJ CAF CAJ SING Y N 10 2CJ CAF HAF SING N N 11 2CJ CAG CAK DOUB Y N 12 2CJ CAG HAG SING N N 13 2CJ CAH CAL SING Y N 14 2CJ CAH HAH SING N N 15 2CJ CAI CAM DOUB Y N 16 2CJ CAI HAI SING N N 17 2CJ CAJ CAZ DOUB Y N 18 2CJ CAJ HAJ SING N N 19 2CJ CAK CAZ SING Y N 20 2CJ CAK HAK SING N N 21 2CJ CAL CBA DOUB Y N 22 2CJ CAL HAL SING N N 23 2CJ CAM CBA SING Y N 24 2CJ CAM HAM SING N N 25 2CJ CAN CAO SING N N 26 2CJ CAN CAT SING N N 27 2CJ CAN HAN SING N N 28 2CJ CAN HANA SING N N 29 2CJ CAO CAU SING N N 30 2CJ CAO HAO SING N N 31 2CJ CAO HAOA SING N N 32 2CJ CAP CAR SING N N 33 2CJ CAP NBC SING N N 34 2CJ CAP HAP SING N N 35 2CJ CAP HAPA SING N N 36 2CJ CAQ CAS SING N N 37 2CJ CAQ NBC SING N N 38 2CJ CAQ HAQ SING N N 39 2CJ CAQ HAQA SING N N 40 2CJ CAR NBD SING N N 41 2CJ CAR HAR SING N N 42 2CJ CAR HARA SING N N 43 2CJ CAS NBD SING N N 44 2CJ CAS HAS SING N N 45 2CJ CAS HASA SING N N 46 2CJ CAT CBE SING N N 47 2CJ CAT HAT SING N N 48 2CJ CAT HATA SING N N 49 2CJ CAU CBE SING N N 50 2CJ CAU HAU SING N N 51 2CJ CAU HAUA SING N N 52 2CJ CAV CAX SING N N 53 2CJ CAV CBE SING N N 54 2CJ CAV HAV SING N N 55 2CJ CAV HAVA SING N N 56 2CJ CAW CAY SING N N 57 2CJ CAW CBE SING N N 58 2CJ CAW HAW SING N N 59 2CJ CAW HAWA SING N N 60 2CJ CAY NBC SING N N 61 2CJ CAZ CBB SING N N 62 2CJ CBA CBB SING N N 63 2CJ CBB NBD SING N N 64 2CJ CBB HBB SING N N 65 2CJ OAC H32 SING N N 66 # 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 2CJ SMILES ACDLabs 12.01 "O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4" 2CJ SMILES_CANONICAL CACTVS 3.370 "OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" 2CJ SMILES CACTVS 3.370 "OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4" 2CJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4(CCCC4)CC(=O)O" 2CJ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4(CCCC4)CC(=O)O" 2CJ InChI InChI 1.03 "InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)" 2CJ InChIKey InChI 1.03 GLJDWAQYHLAMPV-UHFFFAOYSA-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 2CJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid" 2CJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-ethyl]cyclopentyl]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 2CJ "Create component" 2010-07-30 RCSB 2CJ "Modify aromatic_flag" 2011-06-04 RCSB 2CJ "Modify descriptor" 2011-06-04 RCSB #