data_4RV # _chem_comp.id 4RV _chem_comp.name "4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-15 _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 279.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RV _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 4ZLZ _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 4RV C4 C1 C 0 1 Y N N -22.583 9.355 -6.742 -4.703 1.436 0.383 C4 4RV 1 4RV C6 C2 C 0 1 Y N N -23.212 7.963 -4.990 -3.345 -0.215 1.241 C6 4RV 2 4RV C7 C3 C 0 1 Y N N -22.232 8.514 -4.143 -2.492 -0.135 0.141 C7 4RV 3 4RV C8 C4 C 0 1 Y N N -22.108 8.035 -2.735 -1.299 -1.009 0.048 C8 4RV 4 4RV C10 C5 C 0 1 Y N N -22.988 8.025 -0.482 -0.333 -3.209 -0.158 C10 4RV 5 4RV C13 C6 C 0 1 Y N N -19.860 6.002 -0.561 2.411 -0.730 0.014 C13 4RV 6 4RV C15 C7 C 0 1 Y N N -18.919 5.657 -1.555 2.483 0.665 0.128 C15 4RV 7 4RV C1 C8 C 0 1 N N N -20.338 10.227 -3.805 -1.889 0.907 -2.082 C1 4RV 8 4RV C2 C9 C 0 1 Y N N -21.408 9.554 -4.648 -2.781 0.784 -0.873 C2 4RV 9 4RV C3 C10 C 0 1 Y N N -21.602 9.970 -5.968 -3.907 1.576 -0.739 C3 4RV 10 4RV N5 N1 N 0 1 Y N N -23.341 8.388 -6.237 -4.406 0.561 1.324 N5 4RV 11 4RV C9 C11 C 0 1 Y N N -23.069 8.421 -1.801 -1.444 -2.382 -0.070 C9 4RV 12 4RV C11 C12 C 0 1 Y N N -21.954 7.230 -0.060 0.931 -2.693 -0.130 C11 4RV 13 4RV C12 C13 C 0 1 Y N N -20.958 6.818 -0.960 1.118 -1.311 -0.018 C12 4RV 14 4RV N14 N2 N 0 1 N N N -19.746 5.611 0.756 3.548 -1.504 -0.064 N14 4RV 15 4RV N16 N3 N 0 1 Y N N -19.089 6.095 -2.810 1.363 1.389 0.202 N16 4RV 16 4RV N17 N4 N 0 1 Y N N -20.076 6.826 -3.170 0.189 0.870 0.179 N17 4RV 17 4RV C18 C14 C 0 1 Y N N -21.034 7.218 -2.318 -0.002 -0.450 0.072 C18 4RV 18 4RV C19 C15 C 0 1 N N N -17.713 4.859 -1.296 3.795 1.334 0.168 C19 4RV 19 4RV N20 N5 N 0 1 N N N -16.771 4.778 -2.259 3.869 2.661 0.390 N20 4RV 20 4RV O21 O1 O 0 1 N N N -17.525 4.326 -0.219 4.812 0.688 0.000 O21 4RV 21 4RV H1 H1 H 0 1 N N N -22.729 9.668 -7.765 -5.581 2.057 0.493 H1 4RV 22 4RV H2 H2 H 0 1 N N N -23.865 7.186 -4.619 -3.134 -0.920 2.031 H2 4RV 23 4RV H3 H3 H 0 1 N N N -23.743 8.343 0.222 -0.470 -4.277 -0.244 H3 4RV 24 4RV H4 H4 H 0 1 N N N -20.773 11.091 -3.281 -2.233 0.224 -2.859 H4 4RV 25 4RV H5 H5 H 0 1 N N N -19.947 9.510 -3.068 -1.923 1.930 -2.456 H5 4RV 26 4RV H6 H6 H 0 1 N N N -19.519 10.567 -4.456 -0.865 0.655 -1.805 H6 4RV 27 4RV H7 H7 H 0 1 N N N -20.996 10.761 -6.384 -4.162 2.296 -1.503 H7 4RV 28 4RV H8 H8 H 0 1 N N N -23.894 9.043 -2.117 -2.434 -2.813 -0.094 H8 4RV 29 4RV H9 H9 H 0 1 N N N -21.905 6.918 0.973 1.786 -3.351 -0.194 H9 4RV 30 4RV H10 H10 H 0 1 N N N -20.521 5.967 1.278 4.419 -1.081 -0.119 H10 4RV 31 4RV H11 H11 H 0 1 N N N -19.740 4.612 0.808 3.477 -2.471 -0.064 H11 4RV 32 4RV H12 H12 H 0 1 N N N -15.921 4.281 -2.086 3.058 3.176 0.524 H12 4RV 33 4RV H13 H13 H 0 1 N N N -16.923 5.215 -3.145 4.733 3.101 0.416 H13 4RV 34 # 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 4RV C4 N5 DOUB Y N 1 4RV C4 C3 SING Y N 2 4RV N5 C6 SING Y N 3 4RV C3 C2 DOUB Y N 4 4RV C6 C7 DOUB Y N 5 4RV C2 C7 SING Y N 6 4RV C2 C1 SING N N 7 4RV C7 C8 SING N N 8 4RV N17 N16 DOUB Y N 9 4RV N17 C18 SING Y N 10 4RV N16 C15 SING Y N 11 4RV C8 C18 DOUB Y N 12 4RV C8 C9 SING Y N 13 4RV C18 C12 SING Y N 14 4RV N20 C19 SING N N 15 4RV C9 C10 DOUB Y N 16 4RV C15 C19 SING N N 17 4RV C15 C13 DOUB Y N 18 4RV C19 O21 DOUB N N 19 4RV C12 C13 SING Y N 20 4RV C12 C11 DOUB Y N 21 4RV C13 N14 SING N N 22 4RV C10 C11 SING Y N 23 4RV C4 H1 SING N N 24 4RV C6 H2 SING N N 25 4RV C10 H3 SING N N 26 4RV C1 H4 SING N N 27 4RV C1 H5 SING N N 28 4RV C1 H6 SING N N 29 4RV C3 H7 SING N N 30 4RV C9 H8 SING N N 31 4RV C11 H9 SING N N 32 4RV N14 H10 SING N N 33 4RV N14 H11 SING N N 34 4RV N20 H12 SING N N 35 4RV N20 H13 SING N N 36 # 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 4RV SMILES ACDLabs 12.01 "c3ncc(c2c1c(c(N)c(C(=O)N)nn1)ccc2)c(C)c3" 4RV InChI InChI 1.03 "InChI=1S/C15H13N5O/c1-8-5-6-18-7-11(8)9-3-2-4-10-12(16)14(15(17)21)20-19-13(9)10/h2-7H,1H3,(H2,16,19)(H2,17,21)" 4RV InChIKey InChI 1.03 YHEHDRMGAHEUOQ-UHFFFAOYSA-N 4RV SMILES_CANONICAL CACTVS 3.385 "Cc1ccncc1c2cccc3c(N)c(nnc23)C(N)=O" 4RV SMILES CACTVS 3.385 "Cc1ccncc1c2cccc3c(N)c(nnc23)C(N)=O" 4RV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccncc1c2cccc3c2nnc(c3N)C(=O)N" 4RV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccncc1c2cccc3c2nnc(c3N)C(=O)N" # 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 4RV "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide" 4RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-8-(4-methylpyridin-3-yl)cinnoline-3-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 4RV "Create component" 2015-05-15 RCSB 4RV "Initial release" 2015-07-01 RCSB #