data_42K # _chem_comp.id 42K _chem_comp.name "4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-15 _chem_comp.pdbx_modified_date 2016-11-21 _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 357.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42K _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 4FKQ _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 42K N1 N1 N 0 1 N N N 13.342 45.832 14.988 -3.944 -2.413 -0.030 N1 42K 1 42K N2 N2 N 0 1 Y N N 10.858 42.076 11.930 -4.923 2.997 0.007 N2 42K 2 42K N3 N3 N 0 1 Y N N 11.596 42.240 10.936 -3.562 3.336 0.025 N3 42K 3 42K N4 N4 N 0 1 Y N N 12.488 43.103 11.124 -2.855 2.263 0.023 N4 42K 4 42K N5 N5 N 0 1 N N N 14.906 45.560 11.839 -0.913 -0.565 0.018 N5 42K 5 42K N6 N6 N 0 1 N N N 15.931 46.279 11.825 0.071 -1.399 0.020 N6 42K 6 42K N7 N7 N 0 1 N N N 19.598 45.240 6.327 6.120 0.775 -1.501 N7 42K 7 42K OAB OAB O 0 1 N N N 15.143 47.062 14.296 -1.883 -3.395 -0.019 OAB 42K 8 42K OAC OAC O 0 1 N N N 20.258 47.627 7.086 6.443 -0.444 0.621 OAC 42K 9 42K OAD OAD O 0 1 N N N 21.190 45.692 8.197 5.599 1.909 0.627 OAD 42K 10 42K CAE CAE C 0 1 Y N N 16.812 45.244 9.844 2.446 -1.825 0.040 CAE 42K 11 42K CAF CAF C 0 1 Y N N 17.810 47.264 10.746 1.634 0.439 0.053 CAF 42K 12 42K CAG CAG C 0 1 Y N N 17.768 45.232 8.820 3.744 -1.356 0.051 CAG 42K 13 42K CAH CAH C 0 1 Y N N 18.761 47.259 9.726 2.935 0.901 0.058 CAH 42K 14 42K CAI CAI C 0 1 Y N N 10.786 43.199 14.176 -6.023 0.700 -0.042 CAI 42K 15 42K CAJ CAJ C 0 1 Y N N 11.454 44.180 14.946 -5.766 -0.640 -0.046 CAJ 42K 16 42K CAQ CAQ C 0 1 Y N N 16.810 46.282 10.794 1.384 -0.928 0.038 CAQ 42K 17 42K CAR CAR C 0 1 Y N N 18.737 46.238 8.772 3.989 0.006 0.061 CAR 42K 18 42K CAS CAS C 0 1 N N N 14.228 46.246 14.078 -2.601 -2.412 -0.017 CAS 42K 19 42K CAT CAT C 0 1 N N N 14.054 45.526 12.897 -2.151 -1.009 0.001 CAT 42K 20 42K CAU CAU C 0 1 Y N N 11.224 42.958 12.876 -4.981 1.622 -0.005 CAU 42K 21 42K CAV CAV C 0 1 Y N N 12.548 44.898 14.421 -4.452 -1.116 -0.029 CAV 42K 22 42K CAW CAW C 0 1 Y N N 12.350 43.616 12.366 -3.649 1.177 0.005 CAW 42K 23 42K CAX CAX C 0 1 Y N N 12.986 44.641 13.110 -3.394 -0.209 -0.004 CAX 42K 24 42K SAY SAY S 0 1 N N N 19.976 46.237 7.546 5.647 0.600 0.076 SAY 42K 25 42K H1 H1 H 0 1 N N N 13.277 46.159 15.931 -4.491 -3.214 -0.043 H1 42K 26 42K H2 H2 H 0 1 N N N 10.122 41.404 12.009 -5.674 3.610 -0.008 H2 42K 27 42K H4 H4 H 0 1 N N N 19.419 44.325 6.688 6.881 0.276 -1.838 H4 42K 28 42K H5 H5 H 0 1 N N N 18.782 45.580 5.860 5.636 1.376 -2.089 H5 42K 29 42K H6 H6 H 0 1 N N N 16.076 44.456 9.904 2.256 -2.888 0.028 H6 42K 30 42K H7 H7 H 0 1 N N N 17.844 48.031 11.506 0.811 1.139 0.051 H7 42K 31 42K H8 H8 H 0 1 N N N 17.756 44.452 8.074 4.570 -2.052 0.054 H8 42K 32 42K H9 H9 H 0 1 N N N 19.509 48.037 9.674 3.130 1.963 0.070 H9 42K 33 42K H10 H10 H 0 1 N N N 9.953 42.648 14.588 -7.046 1.048 -0.055 H10 42K 34 42K H11 H11 H 0 1 N N N 11.120 44.382 15.953 -6.587 -1.342 -0.061 H11 42K 35 42K H3 H3 H 0 1 N N N 16.108 46.876 12.607 -0.102 -2.354 0.009 H3 42K 36 # 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 42K N7 SAY SING N N 1 42K OAC SAY DOUB N N 2 42K SAY OAD DOUB N N 3 42K SAY CAR SING N N 4 42K CAR CAG DOUB Y N 5 42K CAR CAH SING Y N 6 42K CAG CAE SING Y N 7 42K CAH CAF DOUB Y N 8 42K CAE CAQ DOUB Y N 9 42K CAF CAQ SING Y N 10 42K CAQ N6 SING N N 11 42K N3 N4 DOUB Y N 12 42K N3 N2 SING Y N 13 42K N4 CAW SING Y N 14 42K N6 N5 SING N N 15 42K N5 CAT DOUB N Z 16 42K N2 CAU SING Y N 17 42K CAW CAU DOUB Y N 18 42K CAW CAX SING Y N 19 42K CAU CAI SING Y N 20 42K CAT CAX SING N N 21 42K CAT CAS SING N N 22 42K CAX CAV DOUB Y N 23 42K CAS OAB DOUB N N 24 42K CAS N1 SING N N 25 42K CAI CAJ DOUB Y N 26 42K CAV CAJ SING Y N 27 42K CAV N1 SING N N 28 42K N1 H1 SING N N 29 42K N2 H2 SING N N 30 42K N7 H4 SING N N 31 42K N7 H5 SING N N 32 42K CAE H6 SING N N 33 42K CAF H7 SING N N 34 42K CAG H8 SING N N 35 42K CAH H9 SING N N 36 42K CAI H10 SING N N 37 42K CAJ H11 SING N N 38 42K N6 H3 SING N N 39 # 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 42K InChI InChI 1.03 "InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)" 42K InChIKey InChI 1.03 AQAPFJBZSZVEGI-UHFFFAOYSA-N 42K SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1" 42K SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1" 42K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N/N=C\2/c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=O)N" 42K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NN=C2c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=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 42K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42K "Create component" 2012-06-15 RCSB 42K "Modify name" 2016-11-21 RCSB #