data_OLP # _chem_comp.id OLP _chem_comp.name "2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 346.815 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OLP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CMW _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 OLP CAH CAH C 0 1 Y N N 30.696 48.031 2.442 -2.442 1.083 -0.514 CAH OLP 1 OLP CAQ CAQ C 0 1 Y N N 31.828 47.795 1.653 -3.809 0.925 -0.402 CAQ OLP 2 OLP CL CL CL 0 0 N N N 32.477 49.075 0.728 -4.638 -0.201 -1.431 CL OLP 3 OLP CAF CAF C 0 1 Y N N 32.376 46.520 1.629 -4.521 1.667 0.525 CAF OLP 4 OLP CAE CAE C 0 1 Y N N 31.852 45.477 2.364 -3.868 2.567 1.349 CAE OLP 5 OLP CAG CAG C 0 1 Y N N 30.726 45.722 3.155 -2.503 2.731 1.253 CAG OLP 6 OLP CAR CAR C 0 1 Y N N 30.156 46.986 3.211 -1.776 1.985 0.319 CAR OLP 7 OLP N6 N6 N 0 1 N N N 29.005 47.179 3.983 -0.424 2.142 0.219 N6 OLP 8 OLP C6 C6 C 0 1 Y N N 28.902 46.865 5.279 0.363 1.077 0.130 C6 OLP 9 OLP N1 N1 N 0 1 Y N N 29.942 46.384 5.994 -0.157 -0.166 0.137 N1 OLP 10 OLP C5 C5 C 0 1 Y N N 27.676 47.036 5.972 1.822 1.227 0.029 C5 OLP 11 OLP N7 N7 N 0 1 Y N N 26.449 47.512 5.605 2.664 2.284 -0.005 N7 OLP 12 OLP C8 C8 C 0 1 Y N N 25.654 47.455 6.691 3.889 1.851 -0.104 C8 OLP 13 OLP N9 N9 N 0 1 Y N N 26.391 47.006 7.741 3.889 0.488 -0.139 N9 OLP 14 OLP CAW CAW C 0 1 N N N 25.923 46.748 9.126 5.067 -0.376 -0.247 CAW OLP 15 OLP CAB CAB C 0 1 N N N 24.817 47.744 9.588 5.812 -0.063 -1.545 CAB OLP 16 OLP CAA CAA C 0 1 N N N 25.485 45.278 9.267 5.993 -0.127 0.946 CAA OLP 17 OLP C4 C4 C 0 1 Y N N 27.621 46.719 7.329 2.593 0.077 -0.061 C4 OLP 18 OLP N3 N3 N 0 1 Y N N 28.703 46.241 8.003 1.966 -1.146 -0.049 N3 OLP 19 OLP C2 C2 C 0 1 Y N N 29.863 46.079 7.304 0.611 -1.228 0.050 C2 OLP 20 OLP N2 N2 N 0 1 N N N 30.946 45.605 7.960 0.025 -2.467 0.058 N2 OLP 21 OLP CAK CAK C 0 1 N N N 32.198 45.373 7.217 -1.431 -2.589 0.163 CAK OLP 22 OLP CAJ CAJ C 0 1 N N N 32.169 43.991 6.586 -1.822 -4.068 0.149 CAJ OLP 23 OLP OAC OAC O 0 1 N N N 32.685 44.023 5.280 -1.304 -4.708 1.317 OAC OLP 24 OLP HAH HAH H 0 1 N N N 30.231 49.031 2.460 -1.888 0.503 -1.238 HAH OLP 25 OLP HAF HAF H 0 1 N N N 33.262 46.334 0.999 -5.591 1.544 0.605 HAF OLP 26 OLP HAE HAE H 0 1 N N N 32.310 44.474 2.328 -4.430 3.142 2.070 HAE OLP 27 OLP HAG HAG H 0 1 N N N 30.285 44.900 3.743 -1.995 3.433 1.898 HAG OLP 28 OLP H8 H8 H 0 1 N N N 24.586 47.727 6.723 4.769 2.476 -0.151 H8 OLP 29 OLP HAW HAW H 0 1 N N N 26.799 46.895 9.800 4.753 -1.420 -0.251 HAW OLP 30 OLP HAB1 1HAB H 0 0 N N N 24.465 47.550 10.628 6.689 -0.706 -1.626 HAB1 OLP 31 OLP HAB2 2HAB H 0 0 N N N 23.962 47.750 8.873 5.153 -0.240 -2.395 HAB2 OLP 32 OLP HAB3 3HAB H 0 0 N N N 25.157 48.799 9.472 6.127 0.981 -1.541 HAB3 OLP 33 OLP HAA1 1HAA H 0 0 N N N 25.133 45.084 10.307 5.462 -0.351 1.871 HAA1 OLP 34 OLP HAA2 2HAA H 0 0 N N N 26.290 44.570 8.959 6.869 -0.770 0.866 HAA2 OLP 35 OLP HAA3 3HAA H 0 0 N N N 24.720 44.995 8.507 6.307 0.916 0.950 HAA3 OLP 36 OLP H3 H3 H 0 1 N N N 28.649 46.017 8.976 2.494 -1.957 -0.111 H3 OLP 37 OLP H2 H2 H 0 1 N N N 30.897 45.410 8.960 0.575 -3.264 -0.006 H2 OLP 38 OLP HAK1 1HAK H 0 0 N N N 33.100 45.525 7.855 -1.767 -2.132 1.094 HAK1 OLP 39 OLP HAK2 2HAK H 0 0 N N N 32.396 46.174 6.467 -1.899 -2.081 -0.680 HAK2 OLP 40 OLP HAJ1 1HAJ H 0 0 N N N 31.146 43.548 6.613 -2.908 -4.156 0.138 HAJ1 OLP 41 OLP HAJ2 2HAJ H 0 0 N N N 32.696 43.239 7.218 -1.409 -4.545 -0.740 HAJ2 OLP 42 OLP HAC HAC H 0 1 N N N 32.667 43.159 4.885 -1.572 -5.636 1.270 HAC OLP 43 # 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 OLP CAH CAQ DOUB Y N 1 OLP CAH CAR SING Y N 2 OLP CAH HAH SING N N 3 OLP CAQ CL SING N N 4 OLP CAQ CAF SING Y N 5 OLP CAF CAE DOUB Y N 6 OLP CAF HAF SING N N 7 OLP CAE CAG SING Y N 8 OLP CAE HAE SING N N 9 OLP CAG CAR DOUB Y N 10 OLP CAG HAG SING N N 11 OLP CAR N6 SING N N 12 OLP N6 C6 DOUB N Z 13 OLP C6 N1 SING Y N 14 OLP C6 C5 SING Y N 15 OLP N1 C2 DOUB Y N 16 OLP C5 N7 SING Y N 17 OLP C5 C4 DOUB Y N 18 OLP N7 C8 DOUB Y N 19 OLP C8 N9 SING Y N 20 OLP C8 H8 SING N N 21 OLP N9 CAW SING N N 22 OLP N9 C4 SING Y N 23 OLP CAW CAB SING N N 24 OLP CAW CAA SING N N 25 OLP CAW HAW SING N N 26 OLP CAB HAB1 SING N N 27 OLP CAB HAB2 SING N N 28 OLP CAB HAB3 SING N N 29 OLP CAA HAA1 SING N N 30 OLP CAA HAA2 SING N N 31 OLP CAA HAA3 SING N N 32 OLP C4 N3 SING Y N 33 OLP N3 C2 SING Y N 34 OLP N3 H3 SING N N 35 OLP C2 N2 SING N N 36 OLP N2 CAK SING N N 37 OLP N2 H2 SING N N 38 OLP CAK CAJ SING N N 39 OLP CAK HAK1 SING N N 40 OLP CAK HAK2 SING N N 41 OLP CAJ OAC SING N N 42 OLP CAJ HAJ1 SING N N 43 OLP CAJ HAJ2 SING N N 44 OLP OAC HAC SING N N 45 # 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 OLP SMILES ACDLabs 10.04 "Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3" OLP SMILES_CANONICAL CACTVS 3.341 "CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO" OLP SMILES CACTVS 3.341 "CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO" OLP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO" OLP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO" OLP InChI InChI 1.03 "InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)" OLP InChIKey InChI 1.03 XZEFMZCNXDQXOZ-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 OLP "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol" OLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(6Z)-6-(3-chlorophenyl)imino-9-propan-2-yl-3H-purin-2-yl]amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OLP "Create component" 2006-05-15 EBI OLP "Modify descriptor" 2011-06-04 RCSB #