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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h20H 
GCA InChIKey         InChI                1.02b NVGVZWUORYLPAL-UYBDAZJACT                                                                                                             
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                                                                                           
# 
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   
# 
