data_GVK # _chem_comp.id GVK _chem_comp.name "6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 Cl 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 389.881 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVK _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 GVK CL1 CL1 CL 0 0 N N N 13.568 13.715 -0.455 -0.543 0.101 -6.548 CL1 GVK 1 GVK C2 C2 C 0 1 N N N 12.993 12.495 0.622 -0.445 0.649 -4.920 C2 GVK 2 GVK C3 C3 C 0 1 N N N 12.530 12.844 1.877 0.618 0.246 -4.111 C3 GVK 3 GVK C4 C4 C 0 1 N N N 12.064 11.874 2.734 0.698 0.691 -2.792 C4 GVK 4 GVK C5 C5 C 0 1 N N N 12.041 10.542 2.341 -0.285 1.538 -2.283 C5 GVK 5 GVK C6 C6 C 0 1 N N N 12.518 10.200 1.079 -1.348 1.942 -3.089 C6 GVK 6 GVK C7 C7 C 0 1 N N N 12.990 11.171 0.227 -1.428 1.497 -4.409 C7 GVK 7 GVK C8 C8 C 0 1 N N N 11.543 9.467 3.311 -0.197 2.033 -0.811 C8 GVK 8 GVK C9 C9 C 0 1 N N N 11.994 8.094 2.776 -1.656 2.167 -0.242 C9 GVK 9 GVK C10 C10 C 0 1 N N N 11.819 6.981 3.784 -1.729 2.438 1.266 C10 GVK 10 GVK N11 N11 N 0 1 N N N 12.626 7.294 4.995 -1.013 1.429 2.038 N11 GVK 11 GVK C14 C14 C 0 1 N N N 12.144 8.560 5.616 0.382 1.340 1.621 C14 GVK 12 GVK C15 C15 C 0 1 N N N 12.290 9.705 4.634 0.482 0.979 0.138 C15 GVK 13 GVK C16 C16 C 0 1 N N N 10.002 9.525 3.430 0.615 3.359 -0.813 C16 GVK 14 GVK C17 C17 C 0 1 N N N 9.361 10.019 4.565 2.000 3.326 -0.665 C17 GVK 15 GVK C18 C18 C 0 1 N N N 7.981 10.046 4.644 2.728 4.515 -0.668 C18 GVK 16 GVK C19 C19 C 0 1 N N N 7.200 9.591 3.585 2.070 5.736 -0.819 C19 GVK 17 GVK C20 C20 C 0 1 N N N 7.840 9.081 2.462 0.683 5.766 -0.966 C20 GVK 18 GVK C21 C21 C 0 1 N N N 9.218 9.059 2.381 -0.045 4.577 -0.964 C21 GVK 19 GVK C22 C22 C 0 1 N N N 5.712 9.584 3.679 2.825 6.970 -0.821 C22 GVK 20 GVK N23 N23 N 0 1 N N N 5.186 9.554 4.917 3.037 7.592 0.357 N23 GVK 21 GVK C24 C24 C 0 1 N N N 3.854 9.529 5.033 3.750 8.744 0.326 C24 GVK 22 GVK N25 N25 N 0 1 N N N 2.932 9.485 4.069 4.292 9.376 -0.738 N25 GVK 23 GVK C26 C26 C 0 1 N N N 3.488 9.484 2.851 4.038 8.697 -1.867 C26 GVK 24 GVK N27 N27 N 0 1 N N N 2.864 9.448 1.641 4.421 9.019 -3.137 N27 GVK 25 GVK C29 C29 C 0 1 N N N 3.815 9.477 0.679 3.939 8.039 -3.964 C29 GVK 26 GVK N30 N30 N 0 1 N N N 5.051 9.525 1.189 3.275 7.114 -3.303 N30 GVK 27 GVK C31 C31 C 0 1 N N N 4.846 9.527 2.579 3.329 7.513 -1.991 C31 GVK 28 GVK H3 H3 H 0 1 N N N 12.534 13.879 2.185 1.391 -0.414 -4.496 H3 GVK 29 GVK H7 H7 H 0 1 N N N 13.358 10.899 -0.751 -2.262 1.819 -5.027 H7 GVK 30 GVK H4 H4 H 0 1 N N N 11.714 12.150 3.718 1.530 0.372 -2.169 H4 GVK 31 GVK H6 H6 H 0 1 N N N 12.517 9.166 0.767 -2.118 2.602 -2.699 H6 GVK 32 GVK H9C1 1H9C H 0 0 N N N 11.391 7.854 1.888 -2.215 1.245 -0.458 H9C1 GVK 33 GVK H9C2 2H9C H 0 0 N N N 13.067 8.165 2.544 -2.181 2.974 -0.770 H9C2 GVK 34 GVK H151 1H15 H 0 0 N N N 13.359 9.831 4.408 1.541 0.872 -0.133 H151 GVK 35 GVK H152 2H15 H 0 0 N N N 11.852 10.599 5.103 0.027 -0.008 -0.027 H152 GVK 36 GVK H101 1H10 H 0 0 N N N 10.757 6.895 4.059 -1.332 3.436 1.489 H101 GVK 37 GVK H102 2H10 H 0 0 N N N 12.156 6.029 3.349 -2.780 2.440 1.576 H102 GVK 38 GVK H11 H11 H 0 1 N N N 12.536 6.547 5.654 -1.057 1.666 3.029 H11 GVK 39 GVK H141 1H14 H 0 0 N N N 11.085 8.450 5.892 0.873 0.557 2.210 H141 GVK 40 GVK H142 2H14 H 0 0 N N N 12.743 8.774 6.514 0.910 2.276 1.836 H142 GVK 41 GVK H17 H17 H 0 1 N N N 9.950 10.385 5.393 2.522 2.380 -0.546 H17 GVK 42 GVK H21 H21 H 0 1 N N N 9.693 8.675 1.491 -1.125 4.610 -1.081 H21 GVK 43 GVK H18 H18 H 0 1 N N N 7.504 10.424 5.536 3.809 4.475 -0.553 H18 GVK 44 GVK H20 H20 H 0 1 N N N 7.252 8.697 1.642 0.155 6.710 -1.084 H20 GVK 45 GVK H24 H24 H 0 1 N N N 3.473 9.547 6.043 3.907 9.223 1.286 H24 GVK 46 GVK H27 H27 H 0 1 N N N 1.876 9.407 1.490 4.959 9.829 -3.417 H27 GVK 47 GVK H29 H29 H 0 1 N N N 3.601 9.463 -0.379 4.106 8.060 -5.032 H29 GVK 48 # 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 GVK CL1 C2 SING N N 1 GVK C2 C3 SING N N 2 GVK C3 C4 DOUB N N 3 GVK C4 C5 SING N N 4 GVK C5 C6 DOUB N N 5 GVK C2 C7 DOUB N N 6 GVK C6 C7 SING N N 7 GVK C5 C8 SING N N 8 GVK C8 C9 SING N N 9 GVK C9 C10 SING N N 10 GVK C10 N11 SING N N 11 GVK N11 C14 SING N N 12 GVK C8 C15 SING N N 13 GVK C14 C15 SING N N 14 GVK C8 C16 SING N N 15 GVK C16 C17 SING N N 16 GVK C17 C18 DOUB N N 17 GVK C18 C19 SING N N 18 GVK C19 C20 DOUB N N 19 GVK C16 C21 DOUB N N 20 GVK C20 C21 SING N N 21 GVK C19 C22 SING N N 22 GVK C22 N23 SING N N 23 GVK N23 C24 DOUB N N 24 GVK C24 N25 SING N N 25 GVK N25 C26 DOUB N N 26 GVK C26 N27 SING N N 27 GVK N27 C29 SING N N 28 GVK C29 N30 DOUB N N 29 GVK C22 C31 DOUB N N 30 GVK C26 C31 SING N N 31 GVK N30 C31 SING N N 32 GVK C3 H3 SING N N 33 GVK C7 H7 SING N N 34 GVK C4 H4 SING N N 35 GVK C6 H6 SING N N 36 GVK C9 H9C1 SING N N 37 GVK C9 H9C2 SING N N 38 GVK C15 H151 SING N N 39 GVK C15 H152 SING N N 40 GVK C10 H101 SING N N 41 GVK C10 H102 SING N N 42 GVK N11 H11 SING N N 43 GVK C14 H141 SING N N 44 GVK C14 H142 SING N N 45 GVK C17 H17 SING N N 46 GVK C21 H21 SING N N 47 GVK C18 H18 SING N N 48 GVK C20 H20 SING N N 49 GVK C24 H24 SING N N 50 GVK N27 H27 SING N N 51 GVK C29 H29 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 GVK SMILES ACDLabs 10.04 "Clc1ccc(cc1)C5(c4ccc(c3ncnc2c3ncn2)cc4)CCNCC5" GVK SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45" GVK SMILES CACTVS 3.341 "Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45" GVK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5ccc(cc5)Cl" GVK SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5ccc(cc5)Cl" GVK InChI InChI 1.03 "InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)" GVK InChIKey InChI 1.03 HPWBHQIUIBFTQC-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 GVK "SYSTEMATIC NAME" ACDLabs 10.04 "6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine" GVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl]-9H-purine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVK "Create component" 2007-03-15 RCSB GVK "Modify descriptor" 2011-06-04 RCSB #