data_2BZ # _chem_comp.id 2BZ _chem_comp.name "5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H10 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 351.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BZ _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 3LE6 _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 2BZ N3 N3 N 0 1 Y N N 2.551 29.103 6.228 1.901 -2.322 0.024 N3 2BZ 1 2BZ C4 C4 C 0 1 Y N N 2.924 27.820 6.692 0.597 -2.039 0.107 C4 2BZ 2 2BZ C5 C5 C 0 1 Y N N 2.177 26.992 7.608 -0.044 -0.726 0.210 C5 2BZ 3 2BZ C6 C6 C 0 1 Y N N 0.813 27.390 8.240 0.588 0.595 0.248 C6 2BZ 4 2BZ C7 C7 C 0 1 Y N N 0.086 26.385 9.135 -0.319 1.757 0.358 C7 2BZ 5 2BZ C10 C10 C 0 1 Y N N 4.718 26.052 6.533 -1.566 -3.057 0.165 C10 2BZ 6 2BZ C13 C13 C 0 1 Y N N -0.273 30.793 7.528 4.253 0.356 0.045 C13 2BZ 7 2BZ C20 C20 C 0 1 Y N N -0.508 25.214 8.533 -0.315 2.543 1.511 C20 2BZ 8 2BZ C21 C21 C 0 1 Y N N -1.181 24.267 9.353 -1.163 3.626 1.607 C21 2BZ 9 2BZ C22 C22 C 0 1 Y N N -1.273 24.472 10.758 -2.018 3.935 0.564 C22 2BZ 10 2BZ C24 C24 C 0 1 Y N N -0.015 26.586 10.552 -1.181 2.077 -0.695 C24 2BZ 11 2BZ C1 C1 C 0 1 Y N N 0.485 29.647 7.454 2.901 0.007 0.096 C1 2BZ 12 2BZ C2 C2 C 0 1 Y N N 1.554 29.940 6.587 2.910 -1.475 0.017 C2 2BZ 13 2BZ N8 N8 N 0 1 Y N N 0.120 28.503 8.168 1.889 0.861 0.194 N8 2BZ 14 2BZ C9 C9 C 0 1 Y N N 4.189 27.325 6.178 -0.212 -3.190 0.088 C9 2BZ 15 2BZ C11 C11 C 0 1 Y N N 3.983 25.232 7.428 -2.172 -1.809 0.262 C11 2BZ 16 2BZ C12 C12 C 0 1 Y N N 2.743 25.697 7.950 -1.439 -0.657 0.286 C12 2BZ 17 2BZ C14 C14 C 0 1 N N N -1.510 31.125 8.267 4.817 1.753 0.090 C14 2BZ 18 2BZ N15 N15 N 0 1 Y N N 0.370 31.686 6.720 4.945 -0.766 -0.050 N15 2BZ 19 2BZ N16 N16 N 0 1 Y N N 1.477 31.199 6.138 4.205 -1.814 -0.068 N16 2BZ 20 2BZ N17 N17 N 1 1 N N N 4.486 23.885 7.820 -3.647 -1.727 0.343 N17 2BZ 21 2BZ O18 O18 O -1 1 N N N 3.817 23.229 8.639 -4.316 -2.745 0.323 O18 2BZ 22 2BZ O19 O19 O 0 1 N N N 5.535 23.467 7.293 -4.193 -0.641 0.429 O19 2BZ 23 2BZ C23 C23 C 0 1 Y N N -0.695 25.625 11.356 -2.029 3.161 -0.583 C23 2BZ 24 2BZ CL25 CL25 CL 0 0 N N N 0.662 27.970 11.338 -1.190 1.110 -2.137 CL25 2BZ 25 2BZ H10 H10 H 0 1 N N N 5.662 25.716 6.129 -2.184 -3.943 0.149 H10 2BZ 26 2BZ H20 H20 H 0 1 N N N -0.441 25.059 7.466 0.351 2.303 2.327 H20 2BZ 27 2BZ H21 H21 H 0 1 N N N -1.624 23.389 8.908 -1.161 4.235 2.500 H21 2BZ 28 2BZ H22 H22 H 0 1 N N N -1.785 23.747 11.374 -2.681 4.784 0.645 H22 2BZ 29 2BZ H9 H9 H 0 1 N N N 4.751 27.948 5.499 0.236 -4.170 0.013 H9 2BZ 30 2BZ H12 H12 H 0 1 N N N 2.198 25.059 8.631 -1.933 0.301 0.364 H12 2BZ 31 2BZ H14 H14 H 0 1 N N N -1.796 32.166 8.055 5.005 2.035 1.126 H14 2BZ 32 2BZ H14A H14A H 0 0 N N N -2.319 30.450 7.950 5.750 1.786 -0.471 H14A 2BZ 33 2BZ H14B H14B H 0 0 N N N -1.335 31.006 9.346 4.102 2.447 -0.351 H14B 2BZ 34 2BZ H23 H23 H 0 1 N N N -0.771 25.773 12.423 -2.699 3.407 -1.393 H23 2BZ 35 # 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 2BZ N3 C4 SING Y N 1 2BZ N3 C2 DOUB Y N 2 2BZ C4 C5 DOUB Y N 3 2BZ C4 C9 SING Y N 4 2BZ C5 C6 SING Y N 5 2BZ C5 C12 SING Y N 6 2BZ C6 C7 SING Y N 7 2BZ C6 N8 DOUB Y N 8 2BZ C7 C20 DOUB Y N 9 2BZ C7 C24 SING Y N 10 2BZ C10 C9 DOUB Y N 11 2BZ C10 C11 SING Y N 12 2BZ C10 H10 SING N N 13 2BZ C13 C1 DOUB Y N 14 2BZ C13 C14 SING N N 15 2BZ C13 N15 SING Y N 16 2BZ C20 C21 SING Y N 17 2BZ C20 H20 SING N N 18 2BZ C21 C22 DOUB Y N 19 2BZ C21 H21 SING N N 20 2BZ C22 C23 SING Y N 21 2BZ C22 H22 SING N N 22 2BZ C24 C23 DOUB Y N 23 2BZ C24 CL25 SING N N 24 2BZ C1 C2 SING Y N 25 2BZ C1 N8 SING Y N 26 2BZ C2 N16 SING Y N 27 2BZ C9 H9 SING N N 28 2BZ C11 C12 DOUB Y N 29 2BZ C11 N17 SING N N 30 2BZ C12 H12 SING N N 31 2BZ C14 H14 SING N N 32 2BZ C14 H14A SING N N 33 2BZ C14 H14B SING N N 34 2BZ N15 N16 DOUB Y N 35 2BZ N17 O18 SING N N 36 2BZ N17 O19 DOUB N N 37 2BZ C23 H23 SING N N 38 # 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 2BZ SMILES_CANONICAL CACTVS 3.352 "Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O" 2BZ SMILES CACTVS 3.352 "Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O" 2BZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c-2nc(c3cc(ccc3nc2nn1)[N+](=O)[O-])c4ccccc4Cl" 2BZ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c-2nc(c3cc(ccc3nc2nn1)[N+](=O)[O-])c4ccccc4Cl" 2BZ InChI InChI 1.03 "InChI=1S/C17H10ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3" 2BZ InChIKey InChI 1.03 NKUOWCWVEBHJCR-UHFFFAOYSA-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 2BZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-(2-chlorophenyl)-3-methyl-7-nitro-pyrazolo[3,4-b][1,4]benzodiazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BZ "Create component" 2010-01-19 RCSB 2BZ "Modify aromatic_flag" 2011-06-04 RCSB 2BZ "Modify descriptor" 2011-06-04 RCSB #