data_2WC # _chem_comp.id 2WC _chem_comp.name "3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-19 _chem_comp.pdbx_modified_date 2014-12-05 _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 381.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WC _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 4CFU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2WC CAW CAW C 0 1 N N N -35.828 -16.155 -32.925 -6.469 -0.423 0.470 CAW 2WC 1 2WC CAX CAX C 0 1 N N N -36.062 -17.066 -34.156 -7.318 -1.691 0.587 CAX 2WC 2 2WC CAY CAY C 0 1 N N N -36.044 -16.117 -35.360 -7.118 -2.555 -0.660 CAY 2WC 3 2WC CAZ CAZ C 0 1 N N N -34.613 -15.444 -35.483 -5.642 -2.938 -0.784 CAZ 2WC 4 2WC CBA CBA C 0 1 N N N -34.034 -14.875 -34.107 -4.794 -1.670 -0.901 CBA 2WC 5 2WC CAV CAV C 0 1 N N N -34.282 -15.894 -33.000 -4.994 -0.806 0.345 CAV 2WC 6 2WC CAU CAU C 0 1 N N N -33.732 -15.487 -31.669 -4.145 0.462 0.228 CAU 2WC 7 2WC O6 O6 O 0 1 N N N -32.717 -16.579 -31.432 -2.760 0.110 0.229 O6 2WC 8 2WC C6 C6 C 0 1 Y N N -32.461 -16.866 -30.106 -1.868 1.125 0.131 C6 2WC 9 2WC N1 N1 N 0 1 Y N N -32.497 -15.871 -29.175 -2.281 2.385 0.039 N1 2WC 10 2WC C2 C2 C 0 1 Y N N -32.276 -16.142 -27.885 -1.415 3.385 -0.057 C2 2WC 11 2WC N2 N2 N 0 1 N N N -32.313 -15.109 -27.057 -1.897 4.681 -0.150 N2 2WC 12 2WC N3 N3 N 0 1 Y N N -31.977 -17.416 -27.505 -0.108 3.189 -0.066 N3 2WC 13 2WC C4 C4 C 0 1 Y N N -31.965 -18.419 -28.449 0.393 1.952 0.023 C4 2WC 14 2WC N9 N9 N 0 1 Y N N -31.757 -19.759 -28.351 1.638 1.446 0.040 N9 2WC 15 2WC C5 C5 C 0 1 Y N N -32.227 -18.146 -29.774 -0.498 0.869 0.131 C5 2WC 16 2WC N7 N7 N 0 1 Y N N -32.172 -19.305 -30.490 0.283 -0.268 0.212 N7 2WC 17 2WC C8 C8 C 0 1 Y N N -31.885 -20.292 -29.582 1.586 0.137 0.145 C8 2WC 18 2WC CAJ CAJ C 0 1 Y N N -31.633 -21.599 -29.862 2.760 -0.761 0.193 CAJ 2WC 19 2WC CAK CAK C 0 1 Y N N -30.444 -22.181 -29.345 2.590 -2.122 0.457 CAK 2WC 20 2WC CAL CAL C 0 1 Y N N -30.033 -23.502 -29.596 3.685 -2.961 0.503 CAL 2WC 21 2WC CAM CAM C 0 1 Y N N -30.818 -24.307 -30.429 4.955 -2.463 0.288 CAM 2WC 22 2WC CAN CAN C 0 1 Y N N -32.022 -23.734 -30.963 5.139 -1.104 0.023 CAN 2WC 23 2WC CAQ CAQ C 0 1 N N N -32.826 -24.535 -31.778 6.498 -0.572 -0.206 CAQ 2WC 24 2WC OAS OAS O 0 1 N N N -34.103 -24.528 -31.593 6.670 0.625 -0.324 OAS 2WC 25 2WC OAR OAR O 0 1 N N N -32.295 -25.250 -32.725 7.547 -1.414 -0.284 OAR 2WC 26 2WC CAO CAO C 0 1 Y N N -32.432 -22.367 -30.724 4.037 -0.252 -0.030 CAO 2WC 27 2WC CAP CAP C 0 1 N N N -33.625 -21.774 -31.257 4.227 1.214 -0.321 CAP 2WC 28 2WC HAW1 HAW1 H 0 0 N N N -36.396 -15.217 -33.009 -6.775 0.138 -0.414 HAW1 2WC 29 2WC HAW2 HAW2 H 0 0 N N N -36.102 -16.667 -31.991 -6.611 0.193 1.358 HAW2 2WC 30 2WC HAX1 HAX1 H 0 0 N N N -35.260 -17.814 -34.241 -7.012 -2.251 1.470 HAX1 2WC 31 2WC HAX2 HAX2 H 0 0 N N N -37.033 -17.576 -34.080 -8.369 -1.417 0.676 HAX2 2WC 32 2WC HAV HAV H 0 1 N N N -33.803 -16.839 -33.297 -4.688 -1.367 1.229 HAV 2WC 33 2WC HAY1 HAY1 H 0 0 N N N -36.262 -16.684 -36.277 -7.723 -3.458 -0.576 HAY1 2WC 34 2WC HAY2 HAY2 H 0 0 N N N -36.806 -15.336 -35.222 -7.424 -1.994 -1.543 HAY2 2WC 35 2WC HAZ1 HAZ1 H 0 0 N N N -33.910 -16.197 -35.867 -5.337 -3.499 0.099 HAZ1 2WC 36 2WC HAZ2 HAZ2 H 0 0 N N N -34.684 -14.611 -36.198 -5.501 -3.553 -1.672 HAZ2 2WC 37 2WC HBA1 HBA1 H 0 0 N N N -32.953 -14.697 -34.208 -3.743 -1.943 -0.990 HBA1 2WC 38 2WC HBA2 HBA2 H 0 0 N N N -34.539 -13.930 -33.858 -5.100 -1.109 -1.785 HBA2 2WC 39 2WC HAU1 HAU1 H 0 0 N N N -33.257 -14.496 -31.714 -4.389 0.977 -0.701 HAU1 2WC 40 2WC HAU2 HAU2 H 0 0 N N N -34.512 -15.485 -30.893 -4.354 1.118 1.073 HAU2 2WC 41 2WC H21N H21N H 0 0 N N N -32.509 -14.275 -27.573 -2.853 4.844 -0.145 H21N 2WC 42 2WC H22N H22N H 0 0 N N N -33.029 -15.255 -26.374 -1.279 5.425 -0.221 H22N 2WC 43 2WC H7 H7 H 0 1 N N N -32.312 -19.413 -31.474 -0.034 -1.181 0.293 H7 2WC 44 2WC HAK HAK H 0 1 N N N -29.814 -21.568 -28.718 1.600 -2.518 0.627 HAK 2WC 45 2WC HAL HAL H 0 1 N N N -29.127 -23.889 -29.153 3.548 -4.013 0.708 HAL 2WC 46 2WC HAM HAM H 0 1 N N N -30.529 -25.321 -30.662 5.807 -3.125 0.325 HAM 2WC 47 2WC HAR HAR H 0 1 N N N -32.979 -25.712 -33.195 8.417 -1.019 -0.435 HAR 2WC 48 2WC HAP1 HAP1 H 0 0 N N N -33.397 -21.291 -32.218 4.448 1.744 0.606 HAP1 2WC 49 2WC HAP2 HAP2 H 0 0 N N N -34.385 -22.554 -31.410 5.055 1.342 -1.018 HAP2 2WC 50 2WC HAP3 HAP3 H 0 0 N N N -34.008 -21.023 -30.551 3.316 1.618 -0.762 HAP3 2WC 51 # 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 2WC CAW CAX SING N N 1 2WC CAW CAV SING N N 2 2WC CAX CAY SING N N 3 2WC CAY CAZ SING N N 4 2WC CAZ CBA SING N N 5 2WC CBA CAV SING N N 6 2WC CAV CAU SING N N 7 2WC CAU O6 SING N N 8 2WC O6 C6 SING N N 9 2WC C6 N1 SING Y N 10 2WC C6 C5 DOUB Y N 11 2WC N1 C2 DOUB Y N 12 2WC C2 N2 SING N N 13 2WC C2 N3 SING Y N 14 2WC N3 C4 DOUB Y N 15 2WC C4 N9 SING Y N 16 2WC C4 C5 SING Y N 17 2WC N9 C8 DOUB Y N 18 2WC C5 N7 SING Y N 19 2WC N7 C8 SING Y N 20 2WC C8 CAJ SING N N 21 2WC CAJ CAK SING Y N 22 2WC CAJ CAO DOUB Y N 23 2WC CAK CAL DOUB Y N 24 2WC CAL CAM SING Y N 25 2WC CAM CAN DOUB Y N 26 2WC CAN CAQ SING N N 27 2WC CAN CAO SING Y N 28 2WC CAQ OAS DOUB N N 29 2WC CAQ OAR SING N N 30 2WC CAO CAP SING N N 31 2WC CAW HAW1 SING N N 32 2WC CAW HAW2 SING N N 33 2WC CAX HAX1 SING N N 34 2WC CAX HAX2 SING N N 35 2WC CAV HAV SING N N 36 2WC CAY HAY1 SING N N 37 2WC CAY HAY2 SING N N 38 2WC CAZ HAZ1 SING N N 39 2WC CAZ HAZ2 SING N N 40 2WC CBA HBA1 SING N N 41 2WC CBA HBA2 SING N N 42 2WC CAU HAU1 SING N N 43 2WC CAU HAU2 SING N N 44 2WC N2 H21N SING N N 45 2WC N2 H22N SING N N 46 2WC N7 H7 SING N N 47 2WC CAK HAK SING N N 48 2WC CAL HAL SING N N 49 2WC CAM HAM SING N N 50 2WC OAR HAR SING N N 51 2WC CAP HAP1 SING N N 52 2WC CAP HAP2 SING N N 53 2WC CAP HAP3 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 2WC SMILES ACDLabs 12.01 "O=C(O)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C" 2WC InChI InChI 1.03 "InChI=1S/C20H23N5O3/c1-11-13(8-5-9-14(11)19(26)27)16-22-15-17(23-16)24-20(21)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,26,27)(H3,21,22,23,24,25)" 2WC InChIKey InChI 1.03 GPGNHDACAOAHAF-UHFFFAOYSA-N 2WC SMILES_CANONICAL CACTVS 3.385 "Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O" 2WC SMILES CACTVS 3.385 "Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O" 2WC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N" 2WC SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)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 2WC "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzoic acid" 2WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic 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 2WC "Create component" 2013-11-19 EBI 2WC "Modify descriptor" 2014-09-05 RCSB 2WC "Initial release" 2014-12-10 RCSB #