data_GCA # _chem_comp.id GCA _chem_comp.name "6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GCA-186 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 330.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GCA _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 1C1B _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 GCA C1 C1 C 0 1 Y N N -1.107 -34.098 27.440 0.942 0.917 -1.210 C1 GCA 1 GCA C2 C2 C 0 1 Y N N 0.128 -33.622 26.963 0.105 0.897 -2.310 C2 GCA 2 GCA C3 C3 C 0 1 Y N N 0.832 -32.645 27.677 0.450 0.159 -3.427 C3 GCA 3 GCA C4 C4 C 0 1 Y N N 0.304 -32.139 28.867 1.632 -0.557 -3.445 C4 GCA 4 GCA C5 C5 C 0 1 Y N N -0.925 -32.603 29.342 2.469 -0.536 -2.345 C5 GCA 5 GCA C6 C6 C 0 1 Y N N -1.634 -33.577 28.631 2.126 0.204 -1.229 C6 GCA 6 GCA CP CP C 0 1 N N N 2.161 -32.147 27.167 -0.462 0.136 -4.626 CP GCA 7 GCA CQ CQ C 0 1 N N N -1.486 -32.049 30.619 3.757 -1.318 -2.364 CQ GCA 8 GCA CG CG C 0 1 N N N -1.851 -35.217 26.716 0.567 1.721 0.007 CG GCA 9 GCA C7 C7 C 0 1 N N N -1.849 -35.298 25.176 -0.085 0.819 1.023 C7 GCA 10 GCA C12 C12 C 0 1 N N N -1.064 -36.241 24.464 0.660 0.220 1.976 C12 GCA 11 GCA CF CF C 0 1 N N N -0.144 -37.322 25.077 2.149 0.441 2.031 CF GCA 12 GCA CH CH C 0 1 N N N -0.842 -38.367 25.981 2.512 1.148 3.339 CH GCA 13 GCA CI CI C 0 1 N N N 1.154 -36.770 25.632 2.868 -0.907 1.964 CI GCA 14 GCA C11 C11 C 0 1 N N N -1.134 -36.271 23.008 0.024 -0.622 2.919 C11 GCA 15 GCA O11 O11 O 0 1 N N N -0.469 -37.023 22.298 0.676 -1.177 3.784 O11 GCA 16 GCA N8 N8 N 0 1 N N N -2.695 -34.395 24.472 -1.437 0.612 0.990 N8 GCA 17 GCA C9 C9 C 0 1 N N N -2.797 -34.419 23.073 -2.029 -0.190 1.892 C9 GCA 18 GCA O9 O9 O 0 1 N N N -3.567 -33.688 22.449 -3.231 -0.365 1.842 O9 GCA 19 GCA N10 N10 N 0 1 N N N -2.003 -35.352 22.416 -1.309 -0.804 2.849 N10 GCA 20 GCA CA CA C 0 1 N N N -3.487 -33.307 25.142 -2.247 1.267 -0.039 CA GCA 21 GCA OB OB O 0 1 N N N -4.701 -33.793 25.706 -2.280 0.449 -1.210 OB GCA 22 GCA CC CC C 0 1 N N N -5.853 -33.380 24.953 -3.241 -0.580 -0.968 CC GCA 23 GCA CD CD C 0 1 N N N -7.100 -34.106 25.423 -3.427 -1.414 -2.237 CD GCA 24 GCA H21 1H2 H 0 1 N N N 0.547 -34.017 26.022 -0.817 1.457 -2.297 H21 GCA 25 GCA H41 1H4 H 0 1 N N N 0.858 -31.371 29.432 1.901 -1.133 -4.317 H41 GCA 26 GCA H61 1H6 H 0 1 N N N -2.607 -33.933 29.008 2.780 0.220 -0.370 H61 GCA 27 GCA HP1 1HP H 0 1 N N N 2.721 -31.368 27.735 -0.192 0.947 -5.303 HP1 GCA 28 GCA HP2 2HP H 0 1 N N N 2.831 -33.024 27.016 -0.359 -0.817 -5.143 HP2 GCA 29 GCA HP3 3HP H 0 1 N N N 2.024 -31.788 26.120 -1.494 0.264 -4.300 HP3 GCA 30 GCA HQ1 1HQ H 0 1 N N N -2.467 -32.419 30.998 4.557 -0.691 -2.756 HQ1 GCA 31 GCA HQ2 2HQ H 0 1 N N N -0.724 -32.173 31.424 4.006 -1.633 -1.350 HQ2 GCA 32 GCA HQ3 3HQ H 0 1 N N N -1.536 -30.938 30.531 3.640 -2.197 -2.998 HQ3 GCA 33 GCA HG1 1HG H 0 1 N N N -1.487 -36.192 27.115 -0.129 2.510 -0.278 HG1 GCA 34 GCA HG2 2HG H 0 1 N N N -2.910 -35.210 27.062 1.463 2.167 0.439 HG2 GCA 35 GCA HF1 1HF H 0 1 N N N 0.157 -37.938 24.198 2.457 1.059 1.187 HF1 GCA 36 GCA HH1 1HH H 0 1 N N N -0.178 -39.146 26.423 3.589 1.308 3.379 HH1 GCA 37 GCA HH2 2HH H 0 1 N N N -1.411 -37.850 26.788 2.000 2.109 3.386 HH2 GCA 38 GCA HH3 3HH H 0 1 N N N -1.678 -38.851 25.425 2.204 0.531 4.183 HH3 GCA 39 GCA HI1 1HI H 0 1 N N N 1.817 -37.549 26.074 2.561 -1.524 2.808 HI1 GCA 40 GCA HI2 2HI H 0 1 N N N 1.697 -36.184 24.854 2.610 -1.410 1.033 HI2 GCA 41 GCA HI3 3HI H 0 1 N N N 0.953 -35.958 26.369 3.945 -0.747 2.005 HI3 GCA 42 GCA HN1 1HN H 0 1 N N N -2.064 -35.363 21.397 -1.752 -1.380 3.492 HN1 GCA 43 GCA HA1 1HA H 0 1 N N N -2.873 -32.773 25.904 -1.809 2.235 -0.285 HA1 GCA 44 GCA HA2 2HA H 0 1 N N N -3.678 -32.459 24.443 -3.261 1.411 0.332 HA2 GCA 45 GCA HC1 1HC H 0 1 N N N -5.986 -32.273 24.980 -4.193 -0.129 -0.686 HC1 GCA 46 GCA HC2 2HC H 0 1 N N N -5.693 -33.504 23.856 -2.890 -1.221 -0.160 HC2 GCA 47 GCA HD1 1HD H 0 1 N N N -7.993 -33.785 24.838 -4.160 -2.199 -2.052 HD1 GCA 48 GCA HD2 2HD H 0 1 N N N -6.966 -35.212 25.395 -3.778 -0.772 -3.045 HD2 GCA 49 GCA HD3 3HD H 0 1 N N N -7.259 -33.981 26.519 -2.475 -1.864 -2.518 HD3 GCA 50 # # 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 GCA C1 C2 DOUB Y N 1 GCA C1 C6 SING Y N 2 GCA C1 CG SING N N 3 GCA C2 C3 SING Y N 4 GCA C2 H21 SING N N 5 GCA C3 C4 DOUB Y N 6 GCA C3 CP SING N N 7 GCA C4 C5 SING Y N 8 GCA C4 H41 SING N N 9 GCA C5 C6 DOUB Y N 10 GCA C5 CQ SING N N 11 GCA C6 H61 SING N N 12 GCA CP HP1 SING N N 13 GCA CP HP2 SING N N 14 GCA CP HP3 SING N N 15 GCA CQ HQ1 SING N N 16 GCA CQ HQ2 SING N N 17 GCA CQ HQ3 SING N N 18 GCA CG C7 SING N N 19 GCA CG HG1 SING N N 20 GCA CG HG2 SING N N 21 GCA C7 C12 DOUB N N 22 GCA C7 N8 SING N N 23 GCA C12 CF SING N N 24 GCA C12 C11 SING N N 25 GCA CF CH SING N N 26 GCA CF CI SING N N 27 GCA CF HF1 SING N N 28 GCA CH HH1 SING N N 29 GCA CH HH2 SING N N 30 GCA CH HH3 SING N N 31 GCA CI HI1 SING N N 32 GCA CI HI2 SING N N 33 GCA CI HI3 SING N N 34 GCA C11 O11 DOUB N N 35 GCA C11 N10 SING N N 36 GCA N8 C9 SING N N 37 GCA N8 CA SING N N 38 GCA C9 O9 DOUB N N 39 GCA C9 N10 SING N N 40 GCA N10 HN1 SING N N 41 GCA CA OB SING N N 42 GCA CA HA1 SING N N 43 GCA CA HA2 SING N N 44 GCA OB CC SING N N 45 GCA CC CD SING N N 46 GCA CC HC1 SING N N 47 GCA CC HC2 SING N N 48 GCA CD HD1 SING N N 49 GCA CD HD2 SING N N 50 GCA CD HD3 SING N N 51 # # 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 GCA SMILES ACDLabs 10.04 "O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C" GCA SMILES_CANONICAL CACTVS 3.341 "CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C" GCA SMILES CACTVS 3.341 "CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C" GCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C" GCA SMILES "OpenEye OEToolkits" 1.5.0 "CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C" GCA InChI InChI 1.03 "InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)" GCA InChIKey InChI 1.03 NVGVZWUORYLPAL-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 GCA "SYSTEMATIC NAME" ACDLabs 10.04 "6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione" GCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GCA "Create component" 1999-07-26 RCSB GCA "Modify descriptor" 2011-06-04 RCSB GCA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GCA _pdbx_chem_comp_synonyms.name GCA-186 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##