data_4VT # _chem_comp.id 4VT _chem_comp.name "5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-08 _chem_comp.pdbx_modified_date 2015-06-26 _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 250.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VT _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 5BWR _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 4VT O1 O1 O 0 1 N N N -9.523 42.112 25.704 -1.618 -3.189 -0.383 O1 4VT 1 4VT C2 C1 C 0 1 N N N -9.336 41.500 24.670 -1.291 -2.069 -0.032 C2 4VT 2 4VT C3 C2 C 0 1 N N N -8.502 40.339 24.481 -0.048 -1.859 0.599 C3 4VT 3 4VT C4 C3 C 0 1 N N N -8.358 39.739 23.293 0.306 -0.612 0.985 C4 4VT 4 4VT C5 C4 C 0 1 N N N -7.466 38.554 23.079 1.633 -0.379 1.660 C5 4VT 5 4VT C6 C5 C 0 1 Y N N -6.153 39.076 22.621 2.653 0.038 0.632 C6 4VT 6 4VT C7 C6 C 0 1 Y N N -5.925 39.299 21.278 3.409 -0.919 -0.020 C7 4VT 7 4VT C8 C7 C 0 1 Y N N -4.713 39.813 20.867 4.345 -0.536 -0.963 C8 4VT 8 4VT C9 C8 C 0 1 Y N N -3.730 40.108 21.798 4.525 0.803 -1.254 C9 4VT 9 4VT C10 C9 C 0 1 Y N N -3.964 39.891 23.142 3.769 1.760 -0.602 C10 4VT 10 4VT C11 C10 C 0 1 Y N N -5.177 39.381 23.550 2.830 1.377 0.337 C11 4VT 11 4VT N12 N1 N 0 1 N N N -9.017 40.247 22.188 -0.539 0.433 0.762 N12 4VT 12 4VT C13 C11 C 0 1 Y N N -9.821 41.332 22.294 -1.749 0.224 0.147 C13 4VT 13 4VT C14 C12 C 0 1 Y N N -10.598 42.075 21.428 -2.787 1.085 -0.201 C14 4VT 14 4VT C15 C13 C 0 1 Y N N -11.169 43.082 22.218 -3.787 0.300 -0.816 C15 4VT 15 4VT N16 N2 N 0 1 Y N N -10.775 42.995 23.499 -3.384 -0.940 -0.838 N16 4VT 16 4VT N17 N3 N 0 1 Y N N -9.954 41.921 23.514 -2.116 -1.025 -0.251 N17 4VT 17 4VT C18 C14 C 0 1 N N N -10.778 41.834 20.033 -2.832 2.499 0.023 C18 4VT 18 4VT N19 N4 N 0 1 N N N -10.880 41.599 18.898 -2.868 3.620 0.201 N19 4VT 19 4VT H1 H1 H 0 1 N N N -7.972 39.937 25.332 0.618 -2.691 0.774 H1 4VT 20 4VT H2 H2 H 0 1 N N N -7.896 37.890 22.314 1.528 0.407 2.407 H2 4VT 21 4VT H3 H3 H 0 1 N N N -7.344 37.998 24.020 1.961 -1.299 2.144 H3 4VT 22 4VT H4 H4 H 0 1 N N N -6.692 39.072 20.552 3.268 -1.965 0.207 H4 4VT 23 4VT H5 H5 H 0 1 N N N -4.530 39.986 19.817 4.935 -1.283 -1.472 H5 4VT 24 4VT H6 H6 H 0 1 N N N -2.781 40.508 21.473 5.256 1.103 -1.990 H6 4VT 25 4VT H7 H7 H 0 1 N N N -3.199 40.120 23.870 3.910 2.806 -0.829 H7 4VT 26 4VT H8 H8 H 0 1 N N N -5.366 39.219 24.601 2.237 2.124 0.844 H8 4VT 27 4VT H9 H9 H 0 1 N N N -8.898 39.807 21.298 -0.287 1.327 1.041 H9 4VT 28 4VT H10 H10 H 0 1 N N N -11.844 43.837 21.842 -4.727 0.665 -1.202 H10 4VT 29 # 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 4VT N19 C18 TRIP N N 1 4VT C18 C14 SING N N 2 4VT C8 C7 DOUB Y N 3 4VT C8 C9 SING Y N 4 4VT C7 C6 SING Y N 5 4VT C14 C15 SING Y N 6 4VT C14 C13 DOUB Y N 7 4VT C9 C10 DOUB Y N 8 4VT N12 C13 SING N N 9 4VT N12 C4 SING N N 10 4VT C15 N16 DOUB Y N 11 4VT C13 N17 SING Y N 12 4VT C6 C5 SING N N 13 4VT C6 C11 DOUB Y N 14 4VT C5 C4 SING N N 15 4VT C10 C11 SING Y N 16 4VT C4 C3 DOUB N N 17 4VT N16 N17 SING Y N 18 4VT N17 C2 SING N N 19 4VT C3 C2 SING N N 20 4VT C2 O1 DOUB N N 21 4VT C3 H1 SING N N 22 4VT C5 H2 SING N N 23 4VT C5 H3 SING N N 24 4VT C7 H4 SING N N 25 4VT C8 H5 SING N N 26 4VT C9 H6 SING N N 27 4VT C10 H7 SING N N 28 4VT C11 H8 SING N N 29 4VT N12 H9 SING N N 30 4VT C15 H10 SING N N 31 # 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 4VT SMILES ACDLabs 12.01 "O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N" 4VT InChI InChI 1.03 "InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2" 4VT InChIKey InChI 1.03 RAGSEECOXCGMEQ-UHFFFAOYSA-N 4VT SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N" 4VT SMILES CACTVS 3.385 "O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N" 4VT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2" 4VT SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2" # 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 4VT "SYSTEMATIC NAME" ACDLabs 12.01 "5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" 4VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-oxidanylidene-5-(phenylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VT "Create component" 2015-06-08 EBI 4VT "Initial release" 2015-07-01 RCSB #