data_3VC # _chem_comp.id 3VC _chem_comp.name "N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 F N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-12 _chem_comp.pdbx_modified_date 2014-12-12 _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 385.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4WWN _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 3VC C19 C19 C 0 1 Y N N 21.993 13.362 23.140 3.823 -1.326 0.028 C19 3VC 1 3VC N5 N5 N 0 1 Y N N 23.263 12.961 23.229 3.738 -2.676 -0.046 N5 3VC 2 3VC C21 C21 C 0 1 Y N N 23.280 11.736 23.746 4.912 -3.196 0.170 C21 3VC 3 3VC N6 N6 N 0 1 Y N N 22.026 11.354 23.987 5.824 -2.208 0.396 N6 3VC 4 3VC C20 C20 C 0 1 Y N N 21.208 12.328 23.637 5.162 -1.010 0.312 C20 3VC 5 3VC N4 N4 N 0 1 Y N N 19.880 12.461 23.693 5.512 0.266 0.436 N4 3VC 6 3VC C17 C17 C 0 1 Y N N 19.339 13.587 23.240 4.619 1.224 0.296 C17 3VC 7 3VC N3 N3 N 0 1 Y N N 20.061 14.603 22.754 3.349 0.975 0.030 N3 3VC 8 3VC C18 C18 C 0 1 Y N N 21.391 14.534 22.679 2.906 -0.270 -0.108 C18 3VC 9 3VC N7 N7 N 0 1 N N N 22.143 15.536 22.182 1.574 -0.520 -0.388 N7 3VC 10 3VC C10 C10 C 0 1 N N S 21.665 16.853 21.677 0.635 0.595 -0.536 C10 3VC 11 3VC C11 C11 C 0 1 N N N 22.894 17.734 21.468 0.750 1.175 -1.947 C11 3VC 12 3VC C1 C1 C 0 1 Y N N 20.968 16.753 20.316 -0.771 0.101 -0.309 C1 3VC 13 3VC C5 C5 C 0 1 Y N N 21.498 15.901 19.352 -1.052 -1.230 -0.408 C5 3VC 14 3VC C4 C4 C 0 1 Y N N 20.859 15.825 18.121 -2.378 -1.650 -0.188 C4 3VC 15 3VC C9 C9 C 0 1 Y N N 21.354 14.974 17.152 -2.736 -3.005 -0.273 C9 3VC 16 3VC C8 C8 C 0 1 Y N N 20.709 14.883 15.922 -4.027 -3.376 -0.054 C8 3VC 17 3VC C7 C7 C 0 1 Y N N 19.580 15.658 15.652 -5.002 -2.427 0.254 C7 3VC 18 3VC F1 F1 F 0 1 N N N 18.987 15.545 14.446 -6.276 -2.826 0.466 F1 3VC 19 3VC C6 C6 C 0 1 Y N N 19.076 16.522 16.622 -4.690 -1.103 0.345 C6 3VC 20 3VC C3 C3 C 0 1 Y N N 19.719 16.598 17.855 -3.366 -0.683 0.126 C3 3VC 21 3VC N1 N1 N 0 1 Y N N 19.229 17.406 18.794 -3.033 0.608 0.209 N1 3VC 22 3VC C2 C2 C 0 1 Y N N 19.824 17.506 19.994 -1.792 1.009 0.010 C2 3VC 23 3VC C12 C12 C 0 1 Y N N 19.218 18.388 20.873 -1.472 2.453 0.113 C12 3VC 24 3VC C13 C13 C 0 1 Y N N 19.690 19.695 20.980 -2.462 3.400 -0.140 C13 3VC 25 3VC C14 C14 C 0 1 Y N N 19.044 20.561 21.850 -2.148 4.745 -0.039 C14 3VC 26 3VC C15 C15 C 0 1 Y N N 17.947 20.090 22.568 -0.853 5.098 0.311 C15 3VC 27 3VC C16 C16 C 0 1 Y N N 17.520 18.774 22.403 0.080 4.105 0.548 C16 3VC 28 3VC N2 N2 N 0 1 Y N N 18.144 17.968 21.573 -0.246 2.833 0.450 N2 3VC 29 3VC H2 H2 H 0 1 N N N 24.165 11.147 23.939 5.131 -4.253 0.170 H2 3VC 30 3VC H4 H4 H 0 1 N N N 18.264 13.687 23.265 4.937 2.250 0.404 H4 3VC 31 3VC H5 H5 H 0 1 N N N 22.789 15.760 22.912 1.262 -1.433 -0.487 H5 3VC 32 3VC H6 H6 H 0 1 N N N 20.989 17.321 22.408 0.871 1.368 0.195 H6 3VC 33 3VC H7 H7 H 0 1 N N N 22.580 18.720 21.094 1.766 1.532 -2.112 H7 3VC 34 3VC H8 H8 H 0 1 N N N 23.424 17.857 22.424 0.514 0.402 -2.678 H8 3VC 35 3VC H9 H9 H 0 1 N N N 23.564 17.260 20.736 0.051 2.004 -2.057 H9 3VC 36 3VC H10 H10 H 0 1 N N N 22.382 15.315 19.555 -0.277 -1.943 -0.649 H10 3VC 37 3VC H11 H11 H 0 1 N N N 22.236 14.383 17.348 -1.990 -3.749 -0.512 H11 3VC 38 3VC H12 H12 H 0 1 N N N 21.086 14.206 15.169 -4.300 -4.419 -0.120 H12 3VC 39 3VC H13 H13 H 0 1 N N N 18.201 17.123 16.421 -5.456 -0.381 0.585 H13 3VC 40 3VC H14 H14 H 0 1 N N N 20.538 20.026 20.399 -3.460 3.089 -0.411 H14 3VC 41 3VC H15 H15 H 0 1 N N N 19.384 21.579 21.968 -2.894 5.502 -0.229 H15 3VC 42 3VC H16 H16 H 0 1 N N N 17.428 20.745 23.252 -0.576 6.138 0.398 H16 3VC 43 3VC H17 H17 H 0 1 N N N 16.669 18.413 22.962 1.090 4.376 0.821 H17 3VC 44 3VC H161 H161 H 0 0 N N N 21.750 10.473 24.371 6.768 -2.331 0.582 H161 3VC 45 # 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 3VC C19 N5 SING Y N 1 3VC C19 C20 DOUB Y N 2 3VC N5 C21 DOUB Y N 3 3VC C21 N6 SING Y N 4 3VC C21 H2 SING N N 5 3VC C20 N4 SING Y N 6 3VC C20 N6 SING Y N 7 3VC C17 N4 DOUB Y N 8 3VC C17 H4 SING N N 9 3VC N3 C17 SING Y N 10 3VC C18 N3 DOUB Y N 11 3VC C18 C19 SING Y N 12 3VC N7 C18 SING N N 13 3VC N7 H5 SING N N 14 3VC C10 N7 SING N N 15 3VC C10 H6 SING N N 16 3VC C11 C10 SING N N 17 3VC C11 H7 SING N N 18 3VC C11 H8 SING N N 19 3VC C11 H9 SING N N 20 3VC C1 C10 SING N N 21 3VC C5 C1 DOUB Y N 22 3VC C5 H10 SING N N 23 3VC C4 C5 SING Y N 24 3VC C9 C4 DOUB Y N 25 3VC C9 H11 SING N N 26 3VC C8 C9 SING Y N 27 3VC C8 H12 SING N N 28 3VC C7 C8 DOUB Y N 29 3VC C7 C6 SING Y N 30 3VC F1 C7 SING N N 31 3VC C6 C3 DOUB Y N 32 3VC C6 H13 SING N N 33 3VC C3 C4 SING Y N 34 3VC C3 N1 SING Y N 35 3VC N1 C2 DOUB Y N 36 3VC C2 C1 SING Y N 37 3VC C2 C12 SING N N 38 3VC C12 C13 DOUB Y N 39 3VC C12 N2 SING Y N 40 3VC C13 C14 SING Y N 41 3VC C13 H14 SING N N 42 3VC C14 C15 DOUB Y N 43 3VC C14 H15 SING N N 44 3VC C15 H16 SING N N 45 3VC C16 C15 SING Y N 46 3VC C16 H17 SING N N 47 3VC N2 C16 DOUB Y N 48 3VC N6 H161 SING N N 49 # 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 3VC SMILES ACDLabs 12.01 "Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C" 3VC InChI InChI 1.03 "InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1" 3VC InChIKey InChI 1.03 KWRYMZHCQIOOEB-LBPRGKRZSA-N 3VC SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5" 3VC SMILES CACTVS 3.385 "C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5" 3VC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4" 3VC SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4" # 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 3VC "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine" 3VC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-(7-fluoranyl-2-pyridin-2-yl-quinolin-3-yl)ethyl]-9H-purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VC "Create component" 2014-11-12 RCSB 3VC "Initial release" 2014-12-17 RCSB #