data_NWV # _chem_comp.id NWV _chem_comp.name "N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 205.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWV _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 5QRK _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 NWV N1 N1 N 0 1 N N N 28.281 6.338 21.626 0.312 -0.458 0.012 N1 NWV 1 NWV C4 C1 C 0 1 N N N 28.918 5.170 21.205 1.567 -0.928 -0.134 C4 NWV 2 NWV C5 C2 C 0 1 Y N N 29.764 5.383 19.993 2.708 -0.011 -0.046 C5 NWV 3 NWV C6 C3 C 0 1 Y N N 30.001 6.416 19.143 4.023 -0.352 -0.175 C6 NWV 4 NWV C7 C4 C 0 1 Y N N 31.010 5.982 18.233 4.764 0.830 -0.021 C7 NWV 5 NWV C8 C5 C 0 1 Y N N 31.307 4.697 18.600 3.879 1.829 0.192 C8 NWV 6 NWV N N2 N 0 1 Y N N 24.142 4.968 22.093 -3.910 0.566 -0.251 N NWV 7 NWV C C6 C 0 1 N N N 23.113 3.956 22.070 -4.969 1.316 -0.930 C NWV 8 NWV O O1 O 0 1 N N N 28.845 4.047 21.750 1.753 -2.113 -0.339 O NWV 9 NWV C1 C7 C 0 1 Y N N 25.403 4.848 22.652 -2.846 -0.018 -0.841 C1 NWV 10 NWV C2 C8 C 0 1 Y N N 26.032 6.060 22.400 -2.108 -0.605 0.128 C2 NWV 11 NWV C3 C9 C 0 1 N N N 27.384 6.420 22.798 -0.828 -1.375 -0.076 C3 NWV 12 NWV C9 C10 C 0 1 Y N N 25.098 6.881 21.693 -2.742 -0.373 1.353 C9 NWV 13 NWV N2 N3 N 0 1 Y N N 23.942 6.200 21.507 -3.819 0.334 1.128 N2 NWV 14 NWV O1 O2 O 0 1 Y N N 30.539 4.325 19.677 2.641 1.319 0.171 O1 NWV 15 NWV H1 H1 H 0 1 N N N 28.442 7.174 21.101 0.164 0.485 0.180 H1 NWV 16 NWV H2 H2 H 0 1 N N N 29.518 7.382 19.154 4.418 -1.341 -0.359 H2 NWV 17 NWV H3 H3 H 0 1 N N N 31.448 6.548 17.424 5.839 0.923 -0.061 H3 NWV 18 NWV H4 H4 H 0 1 N N N 32.038 4.068 18.114 4.129 2.868 0.349 H4 NWV 19 NWV H5 H5 H 0 1 N N N 22.230 4.342 21.540 -5.772 0.635 -1.214 H5 NWV 20 NWV H6 H6 H 0 1 N N N 23.490 3.062 21.552 -5.362 2.080 -0.259 H6 NWV 21 NWV H7 H7 H 0 1 N N N 22.835 3.692 23.101 -4.563 1.791 -1.824 H7 NWV 22 NWV H8 H8 H 0 1 N N N 25.810 3.994 23.173 -2.624 -0.016 -1.898 H8 NWV 23 NWV H9 H9 H 0 1 N N N 27.734 5.726 23.577 -0.840 -1.846 -1.059 H9 NWV 24 NWV H10 H10 H 0 1 N N N 27.389 7.447 23.192 -0.738 -2.141 0.694 H10 NWV 25 NWV H11 H11 H 0 1 N N N 25.286 7.890 21.358 -2.398 -0.714 2.319 H11 NWV 26 # # 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 NWV C7 C8 DOUB Y N 1 NWV C7 C6 SING Y N 2 NWV C8 O1 SING Y N 3 NWV C6 C5 DOUB Y N 4 NWV O1 C5 SING Y N 5 NWV C5 C4 SING N N 6 NWV C4 N1 SING N N 7 NWV C4 O DOUB N N 8 NWV N2 C9 DOUB Y N 9 NWV N2 N SING Y N 10 NWV N1 C3 SING N N 11 NWV C9 C2 SING Y N 12 NWV C N SING N N 13 NWV N C1 SING Y N 14 NWV C2 C1 DOUB Y N 15 NWV C2 C3 SING N N 16 NWV N1 H1 SING N N 17 NWV C6 H2 SING N N 18 NWV C7 H3 SING N N 19 NWV C8 H4 SING N N 20 NWV C H5 SING N N 21 NWV C H6 SING N N 22 NWV C H7 SING N N 23 NWV C1 H8 SING N N 24 NWV C3 H9 SING N N 25 NWV C3 H10 SING N N 26 NWV C9 H11 SING N N 27 # # 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 NWV SMILES ACDLabs 12.01 "N(Cc1cn(C)nc1)C(=O)c2ccco2" NWV InChI InChI 1.03 "InChI=1S/C10H11N3O2/c1-13-7-8(6-12-13)5-11-10(14)9-3-2-4-15-9/h2-4,6-7H,5H2,1H3,(H,11,14)" NWV InChIKey InChI 1.03 ZPCCCCZFCHPBOS-UHFFFAOYSA-N NWV SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CNC(=O)c2occc2)cn1" NWV SMILES CACTVS 3.385 "Cn1cc(CNC(=O)c2occc2)cn1" NWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)CNC(=O)c2ccco2" NWV SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)CNC(=O)c2ccco2" # # 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 NWV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide" NWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWV "Create component" 2019-05-29 RCSB NWV "Initial release" 2019-07-10 RCSB ##