data_ENH # _chem_comp.id ENH _chem_comp.name "1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H5 Cl6 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-27 _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 383.870 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C1E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ENH CL1 CL1 CL 0 0 N N N 16.691 -18.079 50.374 -1.604 2.083 1.261 CL1 ENH 1 ENH CL2 CL2 CL 0 0 N N N 17.291 -16.767 53.449 1.746 2.034 1.157 CL2 ENH 2 ENH CL3 CL3 CL 0 0 N N N 15.779 -13.730 53.721 2.805 -0.126 -1.233 CL3 ENH 3 ENH CL CL CL 0 0 N N N 14.683 -15.834 48.646 -2.896 -0.047 -1.060 CL ENH 4 ENH CL8 CL8 CL 0 0 N N N 13.472 -15.636 51.898 -0.026 1.289 -2.639 CL8 ENH 5 ENH CL9 CL9 CL 0 0 N N N 14.063 -13.041 50.738 -0.082 -1.701 -2.655 CL9 ENH 6 ENH C11 C11 C 0 1 N N N 16.268 -16.496 50.920 -0.632 0.958 0.365 C11 ENH 7 ENH C12 C12 C 0 1 N N N 16.519 -15.976 52.161 0.687 0.939 0.324 C12 ENH 8 ENH C5 C5 C 0 1 N N S 16.078 -14.502 52.135 1.126 -0.215 -0.584 C5 ENH 9 ENH C C C 0 1 N N R 17.114 -13.721 51.217 0.767 -1.498 0.228 C ENH 10 ENH C9 C9 C 0 1 N N S 16.805 -14.320 49.798 -0.789 -1.487 0.258 C9 ENH 11 ENH C10 C10 C 0 1 N N R 15.650 -15.354 50.091 -1.181 -0.196 -0.526 C10 ENH 12 ENH C8 C8 C 0 1 N N N 14.802 -14.620 51.212 -0.037 -0.212 -1.641 C8 ENH 13 ENH N N N 0 1 N N N 19.143 -14.697 50.308 0.033 -1.170 2.414 N ENH 14 ENH C6 C6 C 0 1 N N N 18.148 -14.889 49.330 -1.106 -1.268 1.720 C6 ENH 15 ENH O O O 0 1 N N N 18.289 -15.454 48.268 -2.220 -1.192 2.191 O ENH 16 ENH C7 C7 C 0 1 N N N 18.624 -14.015 51.424 1.144 -1.279 1.676 C7 ENH 17 ENH O1 O1 O 0 1 N N N 19.264 -13.716 52.439 2.276 -1.219 2.103 O1 ENH 18 ENH CN CN C 0 1 N N N 20.533 -15.125 50.174 0.063 -0.955 3.863 CN ENH 19 ENH H1 1H H 0 1 N N N 16.986 -12.631 51.414 1.188 -2.410 -0.196 H1 ENH 20 ENH H91 1H9 H 0 1 N N N 16.449 -13.647 48.982 -1.238 -2.393 -0.148 H91 ENH 21 ENH H11 1H1 H 0 1 N N N 21.320 -14.973 50.948 1.097 -0.909 4.202 H11 ENH 22 ENH H12 2H1 H 0 1 N N N 20.514 -16.215 49.941 -0.439 -0.017 4.101 H12 ENH 23 ENH H13 3H1 H 0 1 N N N 20.919 -14.677 49.228 -0.447 -1.778 4.363 H13 ENH 24 # 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 ENH CL1 C11 SING N N 1 ENH CL2 C12 SING N N 2 ENH CL3 C5 SING N N 3 ENH CL C10 SING N N 4 ENH CL8 C8 SING N N 5 ENH CL9 C8 SING N N 6 ENH C11 C12 DOUB N N 7 ENH C11 C10 SING N N 8 ENH C12 C5 SING N N 9 ENH C5 C SING N N 10 ENH C5 C8 SING N N 11 ENH C C9 SING N N 12 ENH C C7 SING N N 13 ENH C H1 SING N N 14 ENH C9 C10 SING N N 15 ENH C9 C6 SING N N 16 ENH C9 H91 SING N N 17 ENH C10 C8 SING N N 18 ENH N C6 SING N N 19 ENH N C7 SING N N 20 ENH N CN SING N N 21 ENH C6 O DOUB N N 22 ENH C7 O1 DOUB N N 23 ENH CN H11 SING N N 24 ENH CN H12 SING N N 25 ENH CN H13 SING N N 26 # 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 ENH SMILES ACDLabs 10.04 "ClC1=C(Cl)C3(Cl)C(Cl)(Cl)C1(Cl)C2C(=O)N(C(=O)C23)C" ENH SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl" ENH SMILES CACTVS 3.341 "CN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl" ENH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl" ENH SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl" ENH InChI InChI 1.03 "InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-" ENH InChIKey InChI 1.03 DKILHSLDAKXHHE-ASQNABRVSA-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 ENH "SYSTEMATIC NAME" ACDLabs 10.04 "(3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ENH "Create component" 1999-07-27 PDBJ ENH "Modify descriptor" 2011-06-04 RCSB #