data_V0L # _chem_comp.id V0L _chem_comp.name volitinib _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-17 _chem_comp.pdbx_modified_date 2017-11-24 _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 345.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V0L _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 5LBW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V0L C1 C1 C 0 1 N N S 6.077 -9.425 13.756 -1.348 -0.662 -1.444 C1 V0L 1 V0L C8 C2 C 0 1 Y N N 7.366 -9.821 14.382 -2.582 -0.157 -0.742 C8 V0L 2 V0L C9 C3 C 0 1 Y N N 7.505 -10.058 15.749 -3.535 -1.070 -0.260 C9 V0L 3 V0L C10 C4 C 0 1 Y N N 8.759 -10.411 16.244 -4.647 -0.611 0.374 C10 V0L 4 V0L C11 C5 C 0 1 Y N N 9.854 -10.521 15.384 -4.826 0.777 0.537 C11 V0L 5 V0L N1 N1 N 0 1 Y N N 9.691 -10.279 14.067 -3.878 1.643 0.056 N1 V0L 6 V0L C13 C6 C 0 1 Y N N 8.493 -9.935 13.560 -2.764 1.169 -0.574 C13 V0L 7 V0L C14 C7 C 0 1 Y N N 10.888 -10.454 13.503 -4.307 2.909 0.350 C14 V0L 8 V0L C15 C8 C 0 1 Y N N 11.824 -10.806 14.446 -5.489 2.790 0.995 C15 V0L 9 V0L N2 N2 N 0 1 Y N N 11.155 -10.843 15.619 -5.788 1.494 1.100 N2 V0L 10 V0L C17 C9 C 0 1 N N N 6.085 -7.900 13.611 -1.757 -1.461 -2.683 C17 V0L 11 V0L N3 N3 N 0 1 Y N N 4.850 -9.888 14.478 -0.587 -1.524 -0.536 N3 V0L 12 V0L C19 C10 C 0 1 Y N N 3.843 -9.262 15.084 0.701 -1.328 -0.104 C19 V0L 13 V0L C20 C11 C 0 1 Y N N 2.955 -10.333 15.567 0.995 -2.410 0.748 C20 V0L 14 V0L N5 N4 N 0 1 Y N N 3.458 -11.541 15.233 -0.096 -3.199 0.798 N5 V0L 15 V0L N4 N5 N 0 1 Y N N 4.660 -11.284 14.534 -1.035 -2.709 0.067 N4 V0L 16 V0L N23 N6 N 0 1 Y N N 1.823 -10.042 16.249 2.197 -2.486 1.324 N23 V0L 17 V0L N24 N7 N 0 1 Y N N 3.491 -7.980 15.333 1.611 -0.393 -0.332 N24 V0L 18 V0L C25 C12 C 0 1 Y N N 2.352 -7.710 16.021 2.803 -0.479 0.247 C25 V0L 19 V0L C26 C13 C 0 1 Y N N 1.521 -8.749 16.477 3.096 -1.555 1.094 C26 V0L 20 V0L C27 C14 C 0 1 Y N N 2.017 -6.275 16.250 3.825 0.565 -0.004 C27 V0L 21 V0L C28 C15 C 0 1 Y N N 1.017 -5.752 17.070 3.673 1.699 -0.828 C28 V0L 22 V0L N8 N8 N 0 1 Y N N 1.048 -4.400 16.974 4.789 2.377 -0.794 N8 V0L 23 V0L N9 N9 N 0 1 Y N N 2.084 -4.100 16.078 5.690 1.710 0.045 N9 V0L 24 V0L C31 C16 C 0 1 Y N N 2.671 -5.210 15.639 5.083 0.607 0.525 C31 V0L 25 V0L C32 C17 C 0 1 N N N 2.328 -2.656 15.811 7.056 2.141 0.354 C32 V0L 26 V0L H1 H1 H 0 1 N N N 6.050 -9.850 12.742 -0.730 0.184 -1.745 H1 V0L 27 V0L H2 H2 H 0 1 N N N 6.657 -9.970 16.412 -3.385 -2.132 -0.392 H2 V0L 28 V0L H3 H3 H 0 1 N N N 8.885 -10.601 17.300 -5.386 -1.304 0.748 H3 V0L 29 V0L H4 H4 H 0 1 N N N 8.400 -9.744 12.501 -2.025 1.862 -0.948 H4 V0L 30 V0L H5 H5 H 0 1 N N N 11.093 -10.335 12.449 -3.796 3.830 0.112 H5 V0L 31 V0L H6 H6 H 0 1 N N N 12.872 -11.010 14.284 -6.090 3.608 1.363 H6 V0L 32 V0L H7 H7 H 0 1 N N N 5.143 -7.570 13.149 -2.375 -2.307 -2.382 H7 V0L 33 V0L H8 H8 H 0 1 N N N 6.188 -7.438 14.604 -2.323 -0.820 -3.359 H8 V0L 34 V0L H9 H9 H 0 1 N N N 6.930 -7.597 12.976 -0.865 -1.826 -3.191 H9 V0L 35 V0L H10 H10 H 0 1 N N N 0.621 -8.505 17.022 4.067 -1.620 1.562 H10 V0L 36 V0L H11 H11 H 0 1 N N N 0.334 -6.327 17.678 2.789 1.961 -1.390 H11 V0L 37 V0L H12 H12 H 0 1 N N N 3.495 -5.272 14.944 5.516 -0.116 1.200 H12 V0L 38 V0L H13 H13 H 0 1 N N N 1.618 -2.050 16.392 7.044 2.784 1.234 H13 V0L 39 V0L H14 H14 H 0 1 N N N 3.356 -2.398 16.105 7.677 1.268 0.551 H14 V0L 40 V0L H15 H15 H 0 1 N N N 2.191 -2.453 14.739 7.463 2.693 -0.494 H15 V0L 41 # 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 V0L C14 N1 SING Y N 1 V0L C14 C15 DOUB Y N 2 V0L C13 N1 SING Y N 3 V0L C13 C8 DOUB Y N 4 V0L C17 C1 SING N N 5 V0L C1 C8 SING N N 6 V0L C1 N3 SING N N 7 V0L N1 C11 SING Y N 8 V0L C8 C9 SING Y N 9 V0L C15 N2 SING Y N 10 V0L N3 N4 SING Y N 11 V0L N3 C19 SING Y N 12 V0L N4 N5 DOUB Y N 13 V0L C19 N24 DOUB Y N 14 V0L C19 C20 SING Y N 15 V0L N5 C20 SING Y N 16 V0L N24 C25 SING Y N 17 V0L C11 N2 DOUB Y N 18 V0L C11 C10 SING Y N 19 V0L C20 N23 DOUB Y N 20 V0L C31 N9 SING Y N 21 V0L C31 C27 DOUB Y N 22 V0L C9 C10 DOUB Y N 23 V0L C32 N9 SING N N 24 V0L C25 C27 SING N N 25 V0L C25 C26 DOUB Y N 26 V0L N9 N8 SING Y N 27 V0L N23 C26 SING Y N 28 V0L C27 C28 SING Y N 29 V0L N8 C28 DOUB Y N 30 V0L C1 H1 SING N N 31 V0L C9 H2 SING N N 32 V0L C10 H3 SING N N 33 V0L C13 H4 SING N N 34 V0L C14 H5 SING N N 35 V0L C15 H6 SING N N 36 V0L C17 H7 SING N N 37 V0L C17 H8 SING N N 38 V0L C17 H9 SING N N 39 V0L C26 H10 SING N N 40 V0L C28 H11 SING N N 41 V0L C31 H12 SING N N 42 V0L C32 H13 SING N N 43 V0L C32 H14 SING N N 44 V0L C32 H15 SING N N 45 # 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 V0L InChI InChI 1.03 "InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1" V0L InChIKey InChI 1.03 XYDNMOZJKOGZLS-NSHDSACASA-N V0L SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4" V0L SMILES CACTVS 3.385 "C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4" V0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3" V0L SMILES "OpenEye OEToolkits" 2.0.5 "CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3" # 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 V0L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V0L "Create component" 2016-06-17 EBI V0L "Initial release" 2017-11-29 RCSB #