data_75X # _chem_comp.id 75X _chem_comp.name "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-17 _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 353.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75X _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 4CFV _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 75X N1 N1 N 0 1 Y N N -32.774 -15.874 -29.338 -1.647 -2.392 -0.040 N1 75X 1 75X C2 C2 C 0 1 Y N N -32.433 -16.172 -28.062 -0.759 -3.373 0.065 C2 75X 2 75X N2 N2 N 0 1 N N N -32.458 -15.145 -27.298 -1.213 -4.680 0.150 N2 75X 3 75X N3 N3 N 0 1 Y N N -32.049 -17.437 -27.683 0.543 -3.148 0.091 N3 75X 4 75X C4 C4 C 0 1 Y N N -32.168 -18.459 -28.620 1.017 -1.899 0.011 C4 75X 5 75X C5 C5 C 0 1 Y N N -32.545 -18.182 -29.934 0.102 -0.836 -0.101 C5 75X 6 75X C6 C6 C 0 1 Y N N -32.827 -16.886 -30.239 -1.261 -1.124 -0.124 C6 75X 7 75X O6 O6 O 0 1 N N N -33.240 -16.586 -31.521 -2.175 -0.129 -0.231 O6 75X 8 75X N7 N7 N 0 1 Y N N -32.553 -19.375 -30.653 0.858 0.319 -0.164 N7 75X 9 75X C8 C8 C 0 1 Y N N -32.179 -20.372 -29.775 2.169 -0.058 -0.092 C8 75X 10 75X N9 N9 N 0 1 Y N N -31.934 -19.809 -28.561 2.249 -1.365 0.011 N9 75X 11 75X CAK CAK C 0 1 N N N -33.949 -15.305 -31.741 -3.552 -0.512 -0.248 CAK 75X 12 75X CAL CAL C 0 1 N N N -34.665 -15.782 -32.934 -4.427 0.736 -0.373 CAL 75X 13 75X CAN CAN C 0 1 Y N N -31.896 -21.693 -29.999 3.323 0.867 -0.126 CAN 75X 14 75X CAO CAO C 0 1 Y N N -30.639 -22.175 -29.483 3.125 2.225 -0.379 CAO 75X 15 75X CAP CAP C 0 1 Y N N -30.147 -23.478 -29.639 4.205 3.085 -0.409 CAP 75X 16 75X CAQ CAQ C 0 1 Y N N -30.927 -24.413 -30.318 5.482 2.605 -0.189 CAQ 75X 17 75X CAR CAR C 0 1 Y N N -32.142 -23.941 -30.856 5.688 1.255 0.064 CAR 75X 18 75X CAS CAS C 0 1 Y N N -32.663 -22.597 -30.759 4.612 0.385 0.102 CAS 75X 19 75X CAT CAT C 0 1 N N N -33.917 -22.175 -31.306 4.833 -1.079 0.383 CAT 75X 20 75X OAU OAU O 0 1 N N N -32.872 -24.824 -31.552 6.947 0.789 0.278 OAU 75X 21 75X CAV CAV C 0 1 N N N -36.220 -15.882 -32.743 -5.892 0.320 -0.516 CAV 75X 22 75X CAW CAW C 0 1 N N N -36.623 -16.985 -33.723 -6.768 1.568 -0.642 CAW 75X 23 75X CAX CAX C 0 1 N N N -36.389 -16.465 -35.156 -6.604 2.434 0.609 CAX 75X 24 75X CAY CAY C 0 1 N N N -34.921 -15.992 -35.404 -5.139 2.851 0.752 CAY 75X 25 75X CAZ CAZ C 0 1 N N N -34.301 -15.041 -34.254 -4.263 1.602 0.878 CAZ 75X 26 75X HN2 HN2 H 0 1 N N N -32.729 -14.341 -27.828 -2.165 -4.864 0.132 HN2 75X 27 75X HN2A HN2A H 0 0 N N N -33.116 -15.295 -26.560 -0.579 -5.409 0.227 HN2A 75X 28 75X HN7 HN7 H 0 1 N N N -32.785 -19.487 -31.619 0.521 1.225 -0.245 HN7 75X 29 75X HAK HAK H 0 1 N N N -34.621 -15.035 -30.913 -3.735 -1.171 -1.096 HAK 75X 30 75X HAKA HAKA H 0 0 N N N -33.270 -14.466 -31.951 -3.795 -1.035 0.677 HAKA 75X 31 75X HAL HAL H 0 1 N N N -34.333 -16.819 -33.089 -4.124 1.306 -1.252 HAL 75X 32 75X HAO HAO H 0 1 N N N -30.027 -21.476 -28.932 2.128 2.602 -0.552 HAO 75X 33 75X HAP HAP H 0 1 N N N -29.181 -23.753 -29.241 4.050 4.135 -0.606 HAP 75X 34 75X HAQ HAQ H 0 1 N N N -30.618 -25.442 -30.426 6.323 3.282 -0.214 HAQ 75X 35 75X HAT HAT H 0 1 N N N -33.761 -21.782 -32.322 4.891 -1.625 -0.559 HAT 75X 36 75X HATA HATA H 0 0 N N N -34.606 -23.031 -31.346 5.764 -1.206 0.935 HATA 75X 37 75X HATB HATB H 0 0 N N N -34.348 -21.387 -30.670 4.004 -1.465 0.975 HATB 75X 38 75X HOAU HOAU H 0 0 N N N -33.664 -24.403 -31.866 7.218 0.802 1.207 HOAU 75X 39 75X HAV HAV H 0 1 N N N -36.473 -16.161 -31.710 -6.009 -0.297 -1.408 HAV 75X 40 75X HAVA HAVA H 0 0 N N N -36.710 -14.931 -32.997 -6.196 -0.250 0.362 HAVA 75X 41 75X HAW HAW H 0 1 N N N -36.010 -17.881 -33.547 -6.464 2.138 -1.520 HAW 75X 42 75X HAWA HAWA H 0 0 N N N -37.686 -17.235 -33.586 -7.812 1.271 -0.744 HAWA 75X 43 75X HAX HAX H 0 1 N N N -36.620 -17.274 -35.864 -7.227 3.323 0.520 HAX 75X 44 75X HAXA HAXA H 0 0 N N N -37.065 -15.616 -35.335 -6.907 1.864 1.488 HAXA 75X 45 75X HAY HAY H 0 1 N N N -34.285 -16.886 -35.486 -4.835 3.420 -0.126 HAY 75X 46 75X HAYA HAYA H 0 0 N N N -34.898 -15.437 -36.353 -5.022 3.467 1.644 HAYA 75X 47 75X HAZ HAZ H 0 1 N N N -34.758 -14.041 -34.282 -4.566 1.032 1.756 HAZ 75X 48 75X HAZA HAZA H 0 0 N N N -33.211 -14.949 -34.365 -3.219 1.899 0.980 HAZA 75X 49 # 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 75X N1 C2 DOUB Y N 1 75X N1 C6 SING Y N 2 75X C2 N2 SING N N 3 75X C2 N3 SING Y N 4 75X N3 C4 DOUB Y N 5 75X C4 C5 SING Y N 6 75X C4 N9 SING Y N 7 75X C5 C6 DOUB Y N 8 75X C5 N7 SING Y N 9 75X C6 O6 SING N N 10 75X O6 CAK SING N N 11 75X N7 C8 SING Y N 12 75X C8 N9 DOUB Y N 13 75X C8 CAN SING N N 14 75X CAK CAL SING N N 15 75X CAL CAV SING N N 16 75X CAL CAZ SING N N 17 75X CAN CAO DOUB Y N 18 75X CAN CAS SING Y N 19 75X CAO CAP SING Y N 20 75X CAP CAQ DOUB Y N 21 75X CAQ CAR SING Y N 22 75X CAR CAS DOUB Y N 23 75X CAR OAU SING N N 24 75X CAS CAT SING N N 25 75X CAV CAW SING N N 26 75X CAW CAX SING N N 27 75X CAX CAY SING N N 28 75X CAY CAZ SING N N 29 75X N2 HN2 SING N N 30 75X N2 HN2A SING N N 31 75X N7 HN7 SING N N 32 75X CAK HAK SING N N 33 75X CAK HAKA SING N N 34 75X CAL HAL SING N N 35 75X CAO HAO SING N N 36 75X CAP HAP SING N N 37 75X CAQ HAQ SING N N 38 75X CAT HAT SING N N 39 75X CAT HATA SING N N 40 75X CAT HATB SING N N 41 75X OAU HOAU SING N N 42 75X CAV HAV SING N N 43 75X CAV HAVA SING N N 44 75X CAW HAW SING N N 45 75X CAW HAWA SING N N 46 75X CAX HAX SING N N 47 75X CAX HAXA SING N N 48 75X CAY HAY SING N N 49 75X CAY HAYA SING N N 50 75X CAZ HAZ SING N N 51 75X CAZ HAZA SING N N 52 # 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 75X SMILES ACDLabs 12.01 "n2c(OCC1CCCCC1)c4c(nc2N)nc(c3cccc(O)c3C)n4" 75X InChI InChI 1.03 "InChI=1S/C19H23N5O2/c1-11-13(8-5-9-14(11)25)16-21-15-17(22-16)23-19(20)24-18(15)26-10-12-6-3-2-4-7-12/h5,8-9,12,25H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)" 75X InChIKey InChI 1.03 GTQOUNMUULYWFG-UHFFFAOYSA-N 75X SMILES_CANONICAL CACTVS 3.385 "Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2" 75X SMILES CACTVS 3.385 "Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2" 75X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N" 75X SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1O)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 75X "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol" 75X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75X "Create component" 2013-12-17 EBI 75X "Initial release" 2014-12-10 RCSB #