data_YIR # _chem_comp.id YIR _chem_comp.name "(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-16 _chem_comp.pdbx_modified_date 2011-09-02 _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 405.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YIR _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 2YIR _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 YIR NAA NAA N 1 1 N N N 49.117 16.744 -11.851 -6.268 -1.674 -0.683 NAA YIR 1 YIR NAB NAB N 0 1 Y N N 48.268 15.775 -9.198 -3.692 -0.065 -0.127 NAB YIR 2 YIR NAC NAC N 0 1 N N N 47.139 14.660 -5.888 -0.751 -0.212 -0.124 NAC YIR 3 YIR NAD NAD N 0 1 N N N 47.191 12.211 -0.103 5.625 0.407 -0.185 NAD YIR 4 YIR NAE NAE N 0 1 N N N 47.288 11.659 1.007 7.018 0.303 -0.082 NAE YIR 5 YIR NAF NAF N 0 1 N N N 46.907 11.776 3.298 9.189 1.212 -0.457 NAF YIR 6 YIR NAG NAG N 0 1 N N N 46.254 13.485 1.942 7.285 2.371 -1.103 NAG YIR 7 YIR CAH CAH C 0 1 Y N N 47.519 18.561 -11.764 -7.390 0.430 -0.016 CAH YIR 8 YIR CAI CAI C 0 1 Y N N 46.551 19.143 -10.947 -7.360 1.751 0.413 CAI YIR 9 YIR CAJ CAJ C 0 1 Y N N 46.212 18.647 -9.695 -6.171 2.383 0.634 CAJ YIR 10 YIR CAK CAK C 0 1 Y N N 46.818 17.508 -9.168 -4.968 1.695 0.427 CAK YIR 11 YIR CAL CAL C 0 1 Y N N 47.821 16.840 -9.873 -4.996 0.356 -0.008 CAL YIR 12 YIR CAM CAM C 0 1 Y N N 48.176 17.342 -11.127 -6.222 -0.267 -0.226 CAM YIR 13 YIR CAN CAN C 0 1 Y N N 46.591 16.774 -7.870 -3.605 2.059 0.557 CAN YIR 14 YIR CAO CAO C 0 1 Y N N 47.624 15.699 -8.028 -2.855 0.976 0.222 CAO YIR 15 YIR CAP CAP C 0 1 N N N 47.927 14.650 -6.971 -1.385 0.923 0.230 CAP YIR 16 YIR CAQ CAQ C 0 1 Y N N 47.266 13.898 -4.796 0.640 -0.295 -0.024 CAQ YIR 17 YIR CAR CAR C 0 1 Y N N 48.269 12.926 -4.645 1.238 -1.497 0.335 CAR YIR 18 YIR CAS CAS C 0 1 Y N N 48.372 12.195 -3.453 2.613 -1.589 0.435 CAS YIR 19 YIR CAT CAT C 0 1 Y N N 47.481 12.441 -2.410 3.395 -0.464 0.169 CAT YIR 20 YIR CAU CAU C 0 1 Y N N 46.495 13.432 -2.554 2.793 0.744 -0.190 CAU YIR 21 YIR CAV CAV C 0 1 Y N N 46.388 14.155 -3.740 1.421 0.825 -0.291 CAV YIR 22 YIR CAW CAW C 0 1 N N N 49.475 11.128 -3.330 3.230 -2.902 0.832 CAW YIR 23 YIR CAX CAX C 0 1 N N N 49.025 9.933 -2.480 4.681 -2.994 0.370 CAX YIR 24 YIR CAY CAY C 0 1 N N N 48.402 10.353 -1.154 5.462 -1.785 0.902 CAY YIR 25 YIR CAZ CAZ C 0 1 N N N 47.642 11.691 -1.240 4.868 -0.547 0.263 CAZ YIR 26 YIR CBA CBA C 0 1 N N N 46.826 12.301 2.079 7.821 1.315 -0.558 CBA YIR 27 YIR OBB OBB O 0 1 N N N 49.796 15.580 -11.423 -7.342 -2.217 -0.873 OBB YIR 28 YIR OBC OBC O -1 1 N N N 49.444 17.253 -13.121 -5.233 -2.288 -0.873 OBC YIR 29 YIR OBD OBD O 0 1 N N N 48.892 13.748 -7.229 -0.743 1.903 0.556 OBD YIR 30 YIR HNAB HNAB H 0 0 N N N 48.970 15.138 -9.517 -3.408 -0.950 -0.406 HNAB YIR 31 YIR HNAC HNAC H 0 0 N N N 46.375 15.305 -5.897 -1.260 -0.972 -0.447 HNAC YIR 32 YIR H1AF H1AF H 0 0 N N N 46.540 12.275 4.083 9.588 0.427 -0.051 H1AF YIR 33 YIR H2AF H2AF H 0 0 N N N 47.335 10.882 3.430 9.755 1.926 -0.792 H2AF YIR 34 YIR HAG HAG H 0 1 N N N 45.940 13.853 2.817 7.850 3.084 -1.438 HAG YIR 35 YIR HAH HAH H 0 1 N N N 47.776 18.934 -12.744 -8.340 -0.055 -0.187 HAH YIR 36 YIR HAI HAI H 0 1 N N N 46.039 20.024 -11.306 -8.286 2.283 0.572 HAI YIR 37 YIR HAJ HAJ H 0 1 N N N 45.458 19.158 -9.114 -6.157 3.410 0.967 HAJ YIR 38 YIR HAN HAN H 0 1 N N N 45.894 16.965 -7.068 -3.230 3.022 0.868 HAN YIR 39 YIR HAR HAR H 0 1 N N N 48.964 12.741 -5.451 0.625 -2.362 0.538 HAR YIR 40 YIR HAU HAU H 0 1 N N N 45.815 13.635 -1.739 3.401 1.613 -0.392 HAU YIR 41 YIR HAV HAV H 0 1 N N N 45.627 14.914 -3.843 0.952 1.756 -0.572 HAV YIR 42 YIR H1AW H1AW H 0 0 N N N 49.729 10.767 -4.338 3.193 -3.000 1.917 H1AW YIR 43 YIR H2AW H2AW H 0 0 N N N 50.356 11.585 -2.855 2.660 -3.715 0.382 H2AW YIR 44 YIR H1AX H1AX H 0 0 N N N 48.276 9.364 -3.050 5.127 -3.912 0.753 H1AX YIR 45 YIR H2AX H2AX H 0 0 N N N 49.905 9.308 -2.267 4.717 -3.000 -0.719 H2AX YIR 46 YIR H1AY H1AY H 0 0 N N N 47.692 9.572 -0.844 5.363 -1.727 1.986 H1AY YIR 47 YIR H2AY H2AY H 0 0 N N N 49.208 10.461 -0.413 6.514 -1.875 0.630 H2AY YIR 48 YIR HAE HAE H 0 1 N N N 47.703 10.753 1.093 7.417 -0.482 0.323 HAE YIR 49 # 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 YIR OBC NAA SING N N 1 YIR NAA OBB DOUB N N 2 YIR NAA CAM SING N N 3 YIR CAH CAM DOUB Y N 4 YIR CAH CAI SING Y N 5 YIR CAM CAL SING Y N 6 YIR CAI CAJ DOUB Y N 7 YIR CAL NAB SING Y N 8 YIR CAL CAK DOUB Y N 9 YIR CAJ CAK SING Y N 10 YIR NAB CAO SING Y N 11 YIR CAK CAN SING Y N 12 YIR CAO CAN DOUB Y N 13 YIR CAO CAP SING N N 14 YIR OBD CAP DOUB N N 15 YIR CAP NAC SING N N 16 YIR NAC CAQ SING N N 17 YIR CAQ CAR SING Y N 18 YIR CAQ CAV DOUB Y N 19 YIR CAR CAS DOUB Y N 20 YIR CAV CAU SING Y N 21 YIR CAS CAW SING N N 22 YIR CAS CAT SING Y N 23 YIR CAW CAX SING N N 24 YIR CAU CAT DOUB Y N 25 YIR CAX CAY SING N N 26 YIR CAT CAZ SING N N 27 YIR CAZ CAY SING N N 28 YIR CAZ NAD DOUB N N 29 YIR NAD NAE SING N N 30 YIR NAE CBA SING N N 31 YIR NAG CBA DOUB N N 32 YIR CBA NAF SING N N 33 YIR NAB HNAB SING N N 34 YIR NAC HNAC SING N N 35 YIR NAF H1AF SING N N 36 YIR NAF H2AF SING N N 37 YIR NAG HAG SING N N 38 YIR CAH HAH SING N N 39 YIR CAI HAI SING N N 40 YIR CAJ HAJ SING N N 41 YIR CAN HAN SING N N 42 YIR CAR HAR SING N N 43 YIR CAU HAU SING N N 44 YIR CAV HAV SING N N 45 YIR CAW H1AW SING N N 46 YIR CAW H2AW SING N N 47 YIR CAX H1AX SING N N 48 YIR CAX H2AX SING N E 49 YIR CAY H1AY SING N N 50 YIR CAY H2AY SING N N 51 YIR NAE HAE SING N N 52 # 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 YIR SMILES ACDLabs 12.01 "[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\C(=N\NC(=[N@H])N)CCCc3c4" YIR SMILES_CANONICAL CACTVS 3.370 "NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12" YIR SMILES CACTVS 3.370 "NC(=N)NN=C1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12" YIR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(\N)/N/N=C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]" YIR SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3ccc4c(c3)CCCC4=NNC(=N)N" YIR InChI InChI 1.03 "InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+" YIR InChIKey InChI 1.03 CFOWEKJDEFRRLQ-MFKUBSTISA-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 YIR "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5E)-5-(carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide" YIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(5E)-5-(carbamimidoylhydrazinylidene)-7,8-dihydro-6H-naphthalen-2-yl]-7-nitro-1H-indole-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 YIR "Create component" 2011-05-16 EBI YIR "Modify aromatic_flag" 2011-06-04 RCSB YIR "Modify descriptor" 2011-06-04 RCSB #