data_GVJ # _chem_comp.id GVJ _chem_comp.name "(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 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 301.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVJ _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 GVJ N1 N1 N 0 1 N N N 11.714 7.517 2.913 -5.130 8.396 -0.277 N1 GVJ 1 GVJ C2 C2 C 0 1 N N N 11.422 8.823 3.633 -3.972 7.507 -0.066 C2 GVJ 2 GVJ C3 C3 C 0 1 N N N 12.191 9.989 3.039 -3.249 7.291 -1.389 C3 GVJ 3 GVJ C4 C4 C 0 1 N N N 13.332 10.466 3.669 -3.630 6.235 -2.191 C4 GVJ 4 GVJ C5 C5 C 0 1 N N N 14.031 11.529 3.135 -2.968 6.037 -3.402 C5 GVJ 5 GVJ C6 C6 C 0 1 N N N 13.599 12.124 1.969 -1.940 6.898 -3.785 C6 GVJ 6 GVJ C7 C7 C 0 1 N N N 12.473 11.655 1.331 -1.574 7.958 -2.955 C7 GVJ 7 GVJ C8 C8 C 0 1 N N N 11.772 10.593 1.860 -2.236 8.157 -1.744 C8 GVJ 8 GVJ C9 C9 C 0 1 N N N 9.924 9.069 3.640 -3.105 8.011 1.038 C9 GVJ 9 GVJ C10 C10 C 0 1 N N N 9.153 8.747 2.532 -2.475 7.110 1.896 C10 GVJ 10 GVJ C11 C11 C 0 1 N N N 7.791 8.963 2.540 -1.664 7.581 2.929 C11 GVJ 11 GVJ C12 C12 C 0 1 N N N 7.171 9.531 3.647 -1.476 8.957 3.112 C12 GVJ 12 GVJ C13 C13 C 0 1 N N N 7.943 9.839 4.762 -2.113 9.854 2.244 C13 GVJ 13 GVJ C14 C14 C 0 1 N N N 9.305 9.615 4.756 -2.924 9.383 1.212 C14 GVJ 14 GVJ C15 C15 C 0 1 N N N 5.693 9.707 3.678 -0.642 9.441 4.174 C15 GVJ 15 GVJ N16 N16 N 0 1 N N N 5.124 9.788 4.895 -1.203 9.691 5.381 N16 GVJ 16 GVJ C17 C17 C 0 1 N N N 3.792 9.894 4.956 -0.392 10.146 6.367 C17 GVJ 17 GVJ N18 N18 N 0 1 N N N 2.909 9.897 3.955 0.935 10.395 6.324 N18 GVJ 18 GVJ C19 C19 C 0 1 N N N 3.511 9.780 2.761 1.423 10.126 5.104 C19 GVJ 19 GVJ N20 N20 N 0 1 N N N 2.941 9.746 1.523 2.715 10.253 4.677 N20 GVJ 20 GVJ C21 C21 C 0 1 N N N 3.936 9.618 0.610 2.744 9.866 3.363 C21 GVJ 21 GVJ N22 N22 N 0 1 N N N 5.140 9.567 1.182 1.557 9.501 2.926 N22 GVJ 22 GVJ C23 C23 C 0 1 N N N 4.875 9.663 2.550 0.722 9.659 4.004 C23 GVJ 23 GVJ H1N1 1H1N H 0 0 N N N 11.778 7.685 1.929 -5.923 8.255 0.299 H1N1 GVJ 24 GVJ H1N2 2H1N H 0 0 N N N 12.579 7.140 3.244 -5.138 8.943 -1.103 H1N2 GVJ 25 GVJ H2 H2 H 0 1 N N N 11.770 8.737 4.673 -4.430 6.548 0.237 H2 GVJ 26 GVJ H4 H4 H 0 1 N N N 13.675 10.003 4.582 -4.430 5.559 -1.902 H4 GVJ 27 GVJ H8 H8 H 0 1 N N N 10.890 10.228 1.354 -1.944 8.985 -1.104 H8 GVJ 28 GVJ H5 H5 H 0 1 N N N 14.918 11.895 3.631 -3.253 5.211 -4.048 H5 GVJ 29 GVJ H6 H6 H 0 1 N N N 14.145 12.959 1.555 -1.424 6.744 -4.728 H6 GVJ 30 GVJ H7 H7 H 0 1 N N N 12.139 12.120 0.415 -0.773 8.629 -3.253 H7 GVJ 31 GVJ H10 H10 H 0 1 N N N 9.623 8.324 1.657 -2.611 6.039 1.769 H10 GVJ 32 GVJ H14 H14 H 0 1 N N N 9.893 9.866 5.626 -3.410 10.092 0.547 H14 GVJ 33 GVJ H11 H11 H 0 1 N N N 7.201 8.688 1.678 -1.179 6.866 3.589 H11 GVJ 34 GVJ H13 H13 H 0 1 N N N 7.473 10.257 5.640 -1.983 10.926 2.368 H13 GVJ 35 GVJ H17 H17 H 0 1 N N N 3.375 9.990 5.948 -0.874 10.333 7.320 H17 GVJ 36 GVJ H20 H20 H 0 1 N N N 1.963 9.805 1.323 3.501 10.572 5.225 H20 GVJ 37 GVJ H21 H21 H 0 1 N N N 3.772 9.564 -0.456 3.657 9.874 2.785 H21 GVJ 38 # 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 GVJ N1 C2 SING N N 1 GVJ C2 C3 SING N N 2 GVJ C3 C4 SING N N 3 GVJ C4 C5 DOUB N N 4 GVJ C5 C6 SING N N 5 GVJ C6 C7 DOUB N N 6 GVJ C3 C8 DOUB N N 7 GVJ C7 C8 SING N N 8 GVJ C2 C9 SING N N 9 GVJ C9 C10 SING N N 10 GVJ C10 C11 DOUB N N 11 GVJ C11 C12 SING N N 12 GVJ C12 C13 DOUB N N 13 GVJ C9 C14 DOUB N N 14 GVJ C13 C14 SING N N 15 GVJ C12 C15 SING N N 16 GVJ C15 N16 SING N N 17 GVJ N16 C17 DOUB N N 18 GVJ C17 N18 SING N N 19 GVJ N18 C19 DOUB N N 20 GVJ C19 N20 SING N N 21 GVJ N20 C21 SING N N 22 GVJ C21 N22 DOUB N N 23 GVJ C15 C23 DOUB N N 24 GVJ C19 C23 SING N N 25 GVJ N22 C23 SING N N 26 GVJ N1 H1N1 SING N N 27 GVJ N1 H1N2 SING N N 28 GVJ C2 H2 SING N N 29 GVJ C4 H4 SING N N 30 GVJ C8 H8 SING N N 31 GVJ C5 H5 SING N N 32 GVJ C6 H6 SING N N 33 GVJ C7 H7 SING N N 34 GVJ C10 H10 SING N N 35 GVJ C14 H14 SING N N 36 GVJ C11 H11 SING N N 37 GVJ C13 H13 SING N N 38 GVJ C17 H17 SING N N 39 GVJ N20 H20 SING N N 40 GVJ C21 H21 SING N N 41 # 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 GVJ SMILES ACDLabs 10.04 "n1c(c2ncnc2nc1)c3ccc(cc3)C(c4ccccc4)N" GVJ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34" GVJ SMILES CACTVS 3.341 "N[CH](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34" GVJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](c2ccc(cc2)c3c4c([nH]cn4)ncn3)N" GVJ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(c2ccc(cc2)c3c4c([nH]cn4)ncn3)N" GVJ InChI InChI 1.03 "InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1" GVJ InChIKey InChI 1.03 CWHMAWBXRCDOEB-HNNXBMFYSA-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 GVJ "SYSTEMATIC NAME" ACDLabs 10.04 "(S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine" GVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(S)-phenyl-[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 GVJ "Create component" 2007-03-15 RCSB GVJ "Modify descriptor" 2011-06-04 RCSB #