data_GVI # _chem_comp.id GVI _chem_comp.name "N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-15 _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 239.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GVI N1 N1 N 0 1 N N N 4.838 9.611 5.248 -3.304 1.113 0.816 N1 GVI 1 GVI C2 C2 C 0 1 N N N 3.518 9.638 5.255 -2.972 -0.201 0.800 C2 GVI 2 GVI N3 N3 N 0 1 N N N 2.818 9.715 4.142 -2.054 -0.833 0.037 N3 GVI 3 GVI C4 C4 C 0 1 N N N 3.417 9.770 2.958 -1.444 0.038 -0.781 C4 GVI 4 GVI C5 C5 C 0 1 N N N 4.829 9.749 2.894 -1.675 1.400 -0.878 C5 GVI 5 GVI C9 C9 C 0 1 N N N 11.301 9.388 4.488 -3.972 7.507 -0.066 C9 GVI 6 GVI N7 N7 N 0 1 N N N 5.152 9.820 1.583 -0.861 1.965 -1.827 N7 GVI 7 GVI C8 C8 C 0 1 N N N 4.076 9.882 0.863 -0.147 0.964 -2.299 C8 GVI 8 GVI N9 N9 N 0 1 N N N 2.980 9.853 1.666 -0.465 -0.225 -1.697 N9 GVI 9 GVI C10 C10 C 0 1 N N N 9.806 9.475 4.384 -3.627 6.056 -0.058 C10 GVI 10 GVI C11 C11 C 0 1 N N N 9.032 9.389 5.528 -4.307 5.173 -0.897 C11 GVI 11 GVI C12 C12 C 0 1 N N N 7.655 9.461 5.433 -3.984 3.816 -0.890 C12 GVI 12 GVI C13 C13 C 0 1 N N N 7.030 9.623 4.186 -2.978 3.330 -0.045 C13 GVI 13 GVI C14 C14 C 0 1 N N N 7.829 9.697 3.040 -2.301 4.226 0.794 C14 GVI 14 GVI C15 C15 C 0 1 N N N 9.207 9.626 3.142 -2.624 5.583 0.787 C15 GVI 15 GVI N10 N10 N 0 1 N N N 11.645 7.969 4.689 -3.194 8.250 -1.024 N10 GVI 16 GVI C16 C16 C 0 1 N N N 5.545 9.675 4.116 -2.646 1.935 -0.037 C16 GVI 17 GVI C1 C1 C 0 1 N N N 13.053 7.697 4.340 -3.539 9.671 -1.010 C1 GVI 18 GVI H2 H2 H 0 1 N N N 2.997 9.596 6.200 -3.519 -0.830 1.494 H2 GVI 19 GVI H9 H9 H 0 1 N N N 2.027 9.886 1.366 -0.050 -1.126 -1.893 H9 GVI 20 GVI H9C1 1H9C H 0 0 N N N 11.768 9.765 3.566 -5.032 7.661 -0.312 H9C1 GVI 21 GVI H9C2 2H9C H 0 0 N N N 11.668 9.999 5.326 -3.805 7.966 0.918 H9C2 GVI 22 GVI H10 H10 H 0 1 N N N 11.501 7.736 5.651 -3.357 7.886 -1.968 H10 GVI 23 GVI H8 H8 H 0 1 N N N 4.054 9.947 -0.215 0.608 1.030 -3.068 H8 GVI 24 GVI H11 H11 H 0 1 N N N 9.503 9.266 6.492 -5.091 5.533 -1.558 H11 GVI 25 GVI H15 H15 H 0 1 N N N 9.817 9.688 2.253 -2.088 6.264 1.443 H15 GVI 26 GVI H12 H12 H 0 1 N N N 7.053 9.392 6.327 -4.522 3.140 -1.550 H12 GVI 27 GVI H14 H14 H 0 1 N N N 7.368 9.810 2.070 -1.517 3.872 1.460 H14 GVI 28 GVI H1C1 1H1C H 0 0 N N N 13.154 7.629 3.247 -4.623 9.794 -0.939 H1C1 GVI 29 GVI H1C2 2H1C H 0 0 N N N 13.688 8.512 4.717 -3.189 10.154 -1.926 H1C2 GVI 30 GVI H1C3 3H1C H 0 0 N N N 13.367 6.747 4.796 -3.072 10.165 -0.153 H1C3 GVI 31 # 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 GVI N1 C2 SING N N 1 GVI C2 N3 DOUB N N 2 GVI N3 C4 SING N N 3 GVI C4 C5 DOUB N N 4 GVI C5 N7 SING N N 5 GVI N7 C8 DOUB N N 6 GVI C4 N9 SING N N 7 GVI C8 N9 SING N N 8 GVI C9 C10 SING N N 9 GVI C10 C11 SING N N 10 GVI C11 C12 DOUB N N 11 GVI C12 C13 SING N N 12 GVI C13 C14 DOUB N N 13 GVI C10 C15 DOUB N N 14 GVI C14 C15 SING N N 15 GVI C9 N10 SING N N 16 GVI N1 C16 DOUB N N 17 GVI C5 C16 SING N N 18 GVI C13 C16 SING N N 19 GVI N10 C1 SING N N 20 GVI C2 H2 SING N N 21 GVI N9 H9 SING N N 22 GVI C9 H9C1 SING N N 23 GVI C9 H9C2 SING N N 24 GVI N10 H10 SING N N 25 GVI C8 H8 SING N N 26 GVI C11 H11 SING N N 27 GVI C15 H15 SING N N 28 GVI C12 H12 SING N N 29 GVI C14 H14 SING N N 30 GVI C1 H1C1 SING N N 31 GVI C1 H1C2 SING N N 32 GVI C1 H1C3 SING N N 33 # 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 GVI SMILES ACDLabs 10.04 "n1c(c2ncnc2nc1)c3ccc(cc3)CNC" GVI SMILES_CANONICAL CACTVS 3.341 "CNCc1ccc(cc1)c2ncnc3[nH]cnc23" GVI SMILES CACTVS 3.341 "CNCc1ccc(cc1)c2ncnc3[nH]cnc23" GVI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCc1ccc(cc1)c2c3c([nH]cn3)ncn2" GVI SMILES "OpenEye OEToolkits" 1.5.0 "CNCc1ccc(cc1)c2c3c([nH]cn3)ncn2" GVI InChI InChI 1.03 "InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)" GVI InChIKey InChI 1.03 VRGSDHJXBVCQEL-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 GVI "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-1-[4-(9H-purin-6-yl)phenyl]methanamine" GVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-methyl-1-[4-(9H-purin-6-yl)phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVI "Create component" 2007-03-15 RCSB GVI "Modify descriptor" 2011-06-04 RCSB #