data_HK8 # _chem_comp.id HK8 _chem_comp.name "(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _chem_comp.pdbx_modified_date 2012-08-17 _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 302.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HK8 _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 4FSZ _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 HK8 O3 O3 O 0 1 N N N 16.396 -2.125 9.297 1.234 -3.385 0.194 O3 HK8 1 HK8 C13 C13 C 0 1 N N N 17.251 -2.984 9.518 0.886 -2.221 0.156 C13 HK8 2 HK8 C12 C12 C 0 1 Y N N 16.840 -4.298 10.105 1.940 -1.214 -0.005 C12 HK8 3 HK8 C11 C11 C 0 1 Y N N 15.496 -4.650 9.944 3.023 -1.468 -0.852 C11 HK8 4 HK8 C10 C10 C 0 1 Y N N 14.966 -5.752 10.581 4.039 -0.545 -0.969 C10 HK8 5 HK8 C9 C9 C 0 1 Y N N 15.781 -6.552 11.350 3.999 0.637 -0.246 C9 HK8 6 HK8 CL CL CL 0 0 N N N 15.104 -7.912 12.192 5.299 1.779 -0.382 CL HK8 7 HK8 C8 C8 C 0 1 Y N N 17.128 -6.272 11.496 2.926 0.911 0.582 C8 HK8 8 HK8 C7 C7 C 0 1 Y N N 17.664 -5.136 10.890 1.883 0.003 0.691 C7 HK8 9 HK8 N1 N1 N 0 1 N N N 19.012 -4.831 11.176 0.768 0.313 1.459 N1 HK8 10 HK8 N2 N2 N 0 1 N N N 18.543 -2.751 9.205 -0.412 -1.978 0.258 N2 HK8 11 HK8 C14 C14 C 0 1 Y N N 19.710 -3.549 9.210 -1.040 -0.733 0.212 C14 HK8 12 HK8 C6 C6 C 0 1 Y N N 19.918 -4.589 10.124 -0.486 0.380 0.840 C6 HK8 13 HK8 C5 C5 C 0 1 Y N N 21.100 -5.331 10.061 -1.167 1.591 0.828 C5 HK8 14 HK8 C4 C4 C 0 1 Y N N 22.068 -5.017 9.124 -2.373 1.703 0.163 C4 HK8 15 HK8 C15 C15 C 0 1 Y N N 20.696 -3.259 8.269 -2.247 -0.610 -0.468 C15 HK8 16 HK8 C3 C3 C 0 1 Y N N 21.886 -3.978 8.223 -2.907 0.608 -0.490 C3 HK8 17 HK8 C2 C2 C 0 1 N N N 22.950 -3.631 7.209 -4.213 0.742 -1.230 C2 HK8 18 HK8 C1 C1 C 0 1 N N N 22.806 -4.416 5.936 -5.353 0.427 -0.296 C1 HK8 19 HK8 O2 O2 O 0 1 N N N 22.114 -4.043 5.013 -5.128 0.125 0.852 O2 HK8 20 HK8 O1 O1 O 0 1 N N N 23.474 -5.543 5.937 -6.619 0.482 -0.739 O1 HK8 21 HK8 H9 H9 H 0 1 N N N 14.862 -4.048 9.310 3.063 -2.389 -1.416 H9 HK8 22 HK8 H8 H8 H 0 1 N N N 13.917 -5.986 10.477 4.871 -0.744 -1.628 H8 HK8 23 HK8 H7 H7 H 0 1 N N N 17.760 -6.929 12.075 2.900 1.833 1.144 H7 HK8 24 HK8 H6 H6 H 0 1 N N N 19.324 -4.787 12.125 0.856 0.481 2.411 H6 HK8 25 HK8 H10 H10 H 0 1 N N N 18.711 -1.812 8.905 -0.988 -2.749 0.377 H10 HK8 26 HK8 H5 H5 H 0 1 N N N 21.258 -6.151 10.745 -0.752 2.447 1.339 H5 HK8 27 HK8 H4 H4 H 0 1 N N N 22.982 -5.591 9.093 -2.899 2.646 0.154 H4 HK8 28 HK8 H11 H11 H 0 1 N N N 20.533 -2.460 7.561 -2.667 -1.465 -0.977 H11 HK8 29 HK8 H2 H2 H 0 1 N N N 23.937 -3.844 7.646 -4.318 1.762 -1.600 H2 HK8 30 HK8 H3 H3 H 0 1 N N N 22.877 -2.559 6.973 -4.228 0.047 -2.069 H3 HK8 31 HK8 H1 H1 H 0 1 N N N 23.326 -6.000 5.117 -7.316 0.272 -0.104 H1 HK8 32 # 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 HK8 O2 C1 DOUB N N 1 HK8 C1 O1 SING N N 2 HK8 C1 C2 SING N N 3 HK8 C2 C3 SING N N 4 HK8 C3 C15 DOUB Y N 5 HK8 C3 C4 SING Y N 6 HK8 C15 C14 SING Y N 7 HK8 C4 C5 DOUB Y N 8 HK8 N2 C14 SING N N 9 HK8 N2 C13 SING N N 10 HK8 C14 C6 DOUB Y N 11 HK8 O3 C13 DOUB N N 12 HK8 C13 C12 SING N N 13 HK8 C11 C12 DOUB Y N 14 HK8 C11 C10 SING Y N 15 HK8 C5 C6 SING Y N 16 HK8 C12 C7 SING Y N 17 HK8 C6 N1 SING N N 18 HK8 C10 C9 DOUB Y N 19 HK8 C7 N1 SING N N 20 HK8 C7 C8 DOUB Y N 21 HK8 C9 C8 SING Y N 22 HK8 C9 CL SING N N 23 HK8 C11 H9 SING N N 24 HK8 C10 H8 SING N N 25 HK8 C8 H7 SING N N 26 HK8 N1 H6 SING N N 27 HK8 N2 H10 SING N N 28 HK8 C5 H5 SING N N 29 HK8 C4 H4 SING N N 30 HK8 C15 H11 SING N N 31 HK8 C2 H2 SING N N 32 HK8 C2 H3 SING N N 33 HK8 O1 H1 SING N N 34 # 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 HK8 SMILES ACDLabs 12.01 "O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3" HK8 InChI InChI 1.03 "InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)" HK8 InChIKey InChI 1.03 MFBFXFHWNXYFCJ-UHFFFAOYSA-N HK8 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1" HK8 SMILES CACTVS 3.370 "OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1" HK8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl" HK8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)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 HK8 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid" HK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(9-chloranyl-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HK8 "Create component" 2012-07-02 RCSB #