data_08K # _chem_comp.id 08K _chem_comp.name "8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-13 _chem_comp.pdbx_modified_date 2011-11-18 _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 323.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 08K _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 3U5L _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 08K CLA CLA CL 0 0 N N N 25.614 14.426 0.445 -2.343 3.694 -0.761 CLA 08K 1 08K CAP CAP C 0 1 Y N N 27.214 15.117 0.230 -1.026 2.613 -0.428 CAP 08K 2 08K CAJ CAJ C 0 1 Y N N 27.753 15.183 -1.031 -1.209 1.250 -0.541 CAJ 08K 3 08K CAS CAS C 0 1 Y N N 29.024 15.761 -1.189 -0.156 0.366 -0.275 CAS 08K 4 08K CAO CAO C 0 1 N N N 29.591 15.844 -2.573 -0.436 -1.078 -0.350 CAO 08K 5 08K CAQ CAQ C 0 1 Y N N 28.692 16.306 -3.688 -1.747 -1.526 0.171 CAQ 08K 6 08K CAG CAG C 0 1 Y N N 27.529 17.056 -3.449 -2.326 -2.703 -0.305 CAG 08K 7 08K CAE CAE C 0 1 Y N N 26.760 17.544 -4.509 -3.547 -3.115 0.185 CAE 08K 8 08K CAC CAC C 0 1 Y N N 27.156 17.300 -5.819 -4.199 -2.364 1.148 CAC 08K 9 08K CAD CAD C 0 1 Y N N 28.339 16.589 -6.052 -3.630 -1.196 1.625 CAD 08K 10 08K CAF CAF C 0 1 Y N N 29.088 16.089 -5.008 -2.406 -0.776 1.146 CAF 08K 11 08K NAL NAL N 0 1 N N N 30.858 15.687 -2.793 0.342 -1.995 -0.824 NAL 08K 12 08K NAK NAK N 0 1 N N N 31.858 15.323 -1.794 1.636 -1.695 -1.284 NAK 08K 13 08K C23 C23 C 0 1 N N N 32.982 14.496 -2.169 2.063 -1.999 -2.652 C23 08K 14 08K CAT CAT C 0 1 Y N N 31.991 16.274 -0.835 2.487 -1.090 -0.364 CAT 08K 15 08K NAV NAV N 0 1 Y N N 31.008 16.811 -0.147 2.201 0.061 0.311 NAV 08K 16 08K CAR CAR C 0 1 Y N N 31.496 17.851 0.557 3.230 0.248 1.185 CAR 08K 17 08K CAA CAA C 0 1 N N N 30.803 18.745 1.525 3.346 1.344 2.212 CAA 08K 18 08K NAM NAM N 0 1 Y N N 32.776 17.996 0.241 4.095 -0.706 0.963 NAM 08K 19 08K NAN NAN N 0 1 Y N N 33.125 16.975 -0.661 3.665 -1.488 0.035 NAN 08K 20 08K CAU CAU C 0 1 Y N N 29.739 16.256 -0.079 1.090 0.887 0.082 CAU 08K 21 08K CAI CAI C 0 1 Y N N 29.136 16.096 1.184 1.256 2.259 0.203 CAI 08K 22 08K CAH CAH C 0 1 Y N N 27.878 15.563 1.351 0.206 3.120 -0.056 CAH 08K 23 08K H1 H1 H 0 1 N N N 27.212 14.799 -1.883 -2.172 0.862 -0.836 H1 08K 24 08K H2 H2 H 0 1 N N N 27.225 17.258 -2.433 -1.819 -3.289 -1.057 H2 08K 25 08K H3 H3 H 0 1 N N N 25.861 18.109 -4.311 -3.997 -4.025 -0.183 H3 08K 26 08K H4 H4 H 0 1 N N N 26.559 17.654 -6.646 -5.155 -2.691 1.529 H4 08K 27 08K H5 H5 H 0 1 N N N 28.671 16.429 -7.067 -4.143 -0.615 2.376 H5 08K 28 08K H6 H6 H 0 1 N N N 29.987 15.526 -5.213 -1.963 0.136 1.520 H6 08K 29 08K H7 H7 H 0 1 N N N 32.912 14.243 -3.237 1.241 -2.467 -3.194 H7 08K 30 08K H8 H8 H 0 1 N N N 33.918 15.043 -1.983 2.352 -1.077 -3.156 H8 08K 31 08K H9 H9 H 0 1 N N N 32.972 13.572 -1.572 2.914 -2.680 -2.624 H9 08K 32 08K H10 H10 H 0 1 N N N 31.511 19.498 1.901 2.993 0.978 3.176 H10 08K 33 08K H11 H11 H 0 1 N N N 29.965 19.249 1.023 4.388 1.651 2.300 H11 08K 34 08K H12 H12 H 0 1 N N N 30.421 18.148 2.366 2.741 2.197 1.904 H12 08K 35 08K H13 H13 H 0 1 N N N 29.686 16.405 2.061 2.215 2.659 0.497 H13 08K 36 08K H14 H14 H 0 1 N N N 27.426 15.497 2.330 0.345 4.187 0.038 H14 08K 37 # 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 08K CAD CAC DOUB Y N 1 08K CAD CAF SING Y N 2 08K CAC CAE SING Y N 3 08K CAF CAQ DOUB Y N 4 08K CAE CAG DOUB Y N 5 08K CAQ CAG SING Y N 6 08K CAQ CAO SING N N 7 08K NAL CAO DOUB N N 8 08K NAL NAK SING N N 9 08K CAO CAS SING N N 10 08K C23 NAK SING N N 11 08K NAK CAT SING N N 12 08K CAS CAJ DOUB Y N 13 08K CAS CAU SING Y N 14 08K CAJ CAP SING Y N 15 08K CAT NAN DOUB Y N 16 08K CAT NAV SING Y N 17 08K NAN NAM SING Y N 18 08K NAV CAU SING N N 19 08K NAV CAR SING Y N 20 08K CAU CAI DOUB Y N 21 08K CAP CLA SING N N 22 08K CAP CAH DOUB Y N 23 08K NAM CAR DOUB Y N 24 08K CAR CAA SING N N 25 08K CAI CAH SING Y N 26 08K CAJ H1 SING N N 27 08K CAG H2 SING N N 28 08K CAE H3 SING N N 29 08K CAC H4 SING N N 30 08K CAD H5 SING N N 31 08K CAF H6 SING N N 32 08K C23 H7 SING N N 33 08K C23 H8 SING N N 34 08K C23 H9 SING N N 35 08K CAA H10 SING N N 36 08K CAA H11 SING N N 37 08K CAA H12 SING N N 38 08K CAI H13 SING N N 39 08K CAH H14 SING N N 40 # 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 08K SMILES ACDLabs 12.01 "Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C" 08K InChI InChI 1.03 "InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3" 08K InChIKey InChI 1.03 UYIVCPRWMLOCSB-UHFFFAOYSA-N 08K SMILES_CANONICAL CACTVS 3.370 "CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14" 08K SMILES CACTVS 3.370 "CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14" 08K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl" 08K SMILES "OpenEye OEToolkits" 1.7.2 "Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl" # 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 08K "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine" 08K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-chloranyl-1,4-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 08K "Create component" 2011-10-13 RCSB #