data_4VB # _chem_comp.id 4VB _chem_comp.name "4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2015-07-10 _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 293.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VB _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 5BUJ _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 4VB C2 C1 C 0 1 Y N N -17.720 1.142 14.669 -2.210 0.914 -0.286 C2 4VB 1 4VB C3 C2 C 0 1 Y N N -16.373 1.304 14.199 -0.926 1.159 0.081 C3 4VB 2 4VB C11 C3 C 0 1 Y N N -17.706 2.343 16.878 -2.355 -1.583 -0.415 C11 4VB 3 4VB C12 C4 C 0 1 Y N N -18.416 2.950 17.894 -3.080 -2.742 -0.230 C12 4VB 4 4VB C14 C5 C 0 1 Y N N -20.406 2.544 16.868 -4.916 -1.565 0.528 C14 4VB 5 4VB C15 C6 C 0 1 Y N N -19.789 1.910 15.807 -4.261 -0.360 0.383 C15 4VB 6 4VB C16 C7 C 0 1 N N N -12.759 2.079 14.428 2.496 0.139 0.324 C16 4VB 7 4VB C17 C8 C 0 1 N N N -12.525 2.703 15.691 3.738 0.781 0.133 C17 4VB 8 4VB C18 C9 C 0 1 N N N -11.261 2.824 16.147 4.821 0.056 -0.217 C18 4VB 9 4VB C20 C10 C 0 1 N N N -10.319 1.770 14.203 3.568 -1.939 -0.216 C20 4VB 10 4VB C21 C11 C 0 1 N N N -11.653 1.604 13.724 2.417 -1.233 0.147 C21 4VB 11 4VB N1 N1 N 0 1 Y N N -18.331 0.240 13.900 -2.690 2.057 -0.859 N1 4VB 12 4VB C4 C12 C 0 1 Y N N -16.240 0.466 13.105 -0.615 2.479 -0.271 C4 4VB 13 4VB N5 N2 N 0 1 Y N N -17.445 -0.177 12.963 -1.665 3.014 -0.829 N5 4VB 14 4VB C6 C13 C 0 1 N N N -15.230 2.106 14.735 0.051 0.224 0.753 C6 4VB 15 4VB N7 N3 N 0 1 N N N -14.058 1.987 13.865 1.378 0.865 0.689 N7 4VB 16 4VB C8 C14 C 0 1 N N N -14.331 1.743 12.441 1.485 2.293 1.020 C8 4VB 17 4VB C9 C15 C 0 1 N N N -15.009 0.398 12.264 0.730 3.119 -0.028 C9 4VB 18 4VB C10 C16 C 0 1 Y N N -18.402 1.812 15.798 -2.949 -0.355 -0.104 C10 4VB 19 4VB N13 N4 N 0 1 Y N N -19.749 3.061 17.908 -4.317 -2.702 0.227 N13 4VB 20 4VB N19 N5 N 0 1 N N N -10.204 2.389 15.419 4.734 -1.289 -0.389 N19 4VB 21 4VB O22 O1 O 0 1 N N N -9.291 1.426 13.600 3.516 -3.149 -0.377 O22 4VB 22 4VB H1 H1 H 0 1 N N N -16.629 2.282 16.921 -1.343 -1.624 -0.789 H1 4VB 23 4VB H2 H2 H 0 1 N N N -17.863 3.359 18.726 -2.629 -3.695 -0.463 H2 4VB 24 4VB H3 H3 H 0 1 N N N -21.483 2.626 16.855 -5.930 -1.579 0.899 H3 4VB 25 4VB H4 H4 H 0 1 N N N -20.374 1.497 14.998 -4.757 0.567 0.631 H4 4VB 26 4VB H5 H5 H 0 1 N N N -13.353 3.075 16.276 3.822 1.850 0.267 H5 4VB 27 4VB H6 H6 H 0 1 N N N -11.088 3.277 17.112 5.769 0.552 -0.362 H6 4VB 28 4VB H7 H7 H 0 1 N N N -11.811 1.094 12.785 1.480 -1.750 0.286 H7 4VB 29 4VB H8 H8 H 0 1 N N N -19.276 -0.073 13.997 -3.581 2.184 -1.222 H8 4VB 30 4VB H9 H9 H 0 1 N N N -14.972 1.740 15.740 -0.237 0.071 1.793 H9 4VB 31 4VB H10 H10 H 0 1 N N N -15.528 3.163 14.796 0.073 -0.731 0.229 H10 4VB 32 4VB H11 H11 H 0 1 N N N -13.383 1.749 11.882 1.052 2.471 2.004 H11 4VB 33 4VB H12 H12 H 0 1 N N N -14.989 2.536 12.056 2.535 2.586 1.027 H12 4VB 34 4VB H13 H13 H 0 1 N N N -15.272 0.234 11.208 1.299 3.138 -0.958 H13 4VB 35 4VB H14 H14 H 0 1 N N N -14.351 -0.414 12.608 0.590 4.136 0.339 H14 4VB 36 4VB H15 H15 H 0 1 N N N -9.286 2.528 15.792 5.526 -1.790 -0.641 H15 4VB 37 # 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 4VB C9 C8 SING N N 1 4VB C9 C4 SING N N 2 4VB C8 N7 SING N N 3 4VB N5 C4 DOUB Y N 4 4VB N5 N1 SING Y N 5 4VB C4 C3 SING Y N 6 4VB O22 C20 DOUB N N 7 4VB C21 C20 SING N N 8 4VB C21 C16 DOUB N N 9 4VB N7 C16 SING N N 10 4VB N7 C6 SING N N 11 4VB N1 C2 SING Y N 12 4VB C3 C2 DOUB Y N 13 4VB C3 C6 SING N N 14 4VB C20 N19 SING N N 15 4VB C16 C17 SING N N 16 4VB C2 C10 SING N N 17 4VB N19 C18 SING N N 18 4VB C17 C18 DOUB N N 19 4VB C10 C15 DOUB Y N 20 4VB C10 C11 SING Y N 21 4VB C15 C14 SING Y N 22 4VB C14 N13 DOUB Y N 23 4VB C11 C12 DOUB Y N 24 4VB C12 N13 SING Y N 25 4VB C11 H1 SING N N 26 4VB C12 H2 SING N N 27 4VB C14 H3 SING N N 28 4VB C15 H4 SING N N 29 4VB C17 H5 SING N N 30 4VB C18 H6 SING N N 31 4VB C21 H7 SING N N 32 4VB N1 H8 SING N N 33 4VB C6 H9 SING N N 34 4VB C6 H10 SING N N 35 4VB C8 H11 SING N N 36 4VB C8 H12 SING N N 37 4VB C9 H13 SING N N 38 4VB C9 H14 SING N N 39 4VB N19 H15 SING N N 40 # 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 4VB SMILES ACDLabs 12.01 "c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4" 4VB InChI InChI 1.03 "InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)" 4VB InChIKey InChI 1.03 ALNKCGBLFMOHAW-UHFFFAOYSA-N 4VB SMILES_CANONICAL CACTVS 3.385 "O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2" 4VB SMILES CACTVS 3.385 "O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2" 4VB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4" 4VB SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4" # 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 4VB "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one" 4VB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1H-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VB "Create component" 2015-06-04 RCSB 4VB "Initial release" 2015-07-15 RCSB #