data_27E # _chem_comp.id 27E _chem_comp.name chlordecone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 Cl10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 490.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27E _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 4MG5 _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 27E OAU OAU O 0 1 N N N -8.852 -2.651 23.945 -0.062 -3.565 0.430 OAU 27E 1 27E CAA CAA C 0 1 N N N -7.933 -3.047 23.233 -0.042 -2.367 0.275 CAA 27E 2 27E CAB CAB C 0 1 N N N -7.871 -4.235 22.528 1.152 -1.419 0.136 CAB 27E 3 27E CLT CLAT CL 0 0 N N N -9.354 -5.249 22.504 2.807 -2.128 0.229 CLAT 27E 4 27E CAC CAC C 0 1 N N S -6.568 -4.882 23.040 0.782 -0.219 1.039 CAC 27E 5 27E CLS CLAS CL 0 0 N N N -6.653 -6.335 24.109 1.620 -0.047 2.626 CLAS 27E 6 27E CAH CAH C 0 1 N N N -6.231 -5.086 21.535 1.200 0.706 -0.134 CAH 27E 7 27E CLN CLAN CL 0 0 N N N -6.624 -6.686 20.775 2.891 1.321 -0.240 CLAN 27E 8 27E CAG CAG C 0 1 N N R -7.163 -3.905 21.206 0.762 -0.495 -1.040 CAG 27E 9 27E CLO CLAO CL 0 0 N N N -8.150 -3.837 19.694 1.564 -0.711 -2.640 CLAO 27E 10 27E CAF CAF C 0 1 N N S -6.302 -2.656 21.605 -0.809 -0.467 -1.021 CAF 27E 11 27E CLP CLAP CL 0 0 N N N -6.385 -1.193 20.556 -1.656 -0.652 -2.602 CLAP 27E 12 27E CAE CAE C 0 1 N N N -6.662 -2.487 23.103 -1.205 -1.377 0.157 CAE 27E 13 27E CLQ CLAQ CL 0 0 N N N -6.394 -0.879 23.842 -2.883 -2.029 0.257 CLAQ 27E 14 27E CAD CAD C 0 1 N N R -5.691 -3.657 23.422 -0.770 -0.191 1.058 CAD 27E 15 27E CLR CLAR CL 0 0 N N N -4.854 -3.619 25.013 -1.564 0.011 2.664 CLAR 27E 16 27E CAJ CAJ C 0 1 N N N -4.974 -3.266 22.108 -1.182 0.749 -0.105 CAJ 27E 17 27E CLK CLAK CL 0 0 N N N -3.542 -2.160 22.220 -2.852 1.425 -0.172 CLAK 27E 18 27E CAI CAI C 0 1 N N N -4.803 -4.572 21.351 0.036 1.757 -0.153 CAI 27E 19 27E CLM CLAM CL 0 0 N N N -4.350 -4.334 19.622 0.034 2.714 -1.681 CLAM 27E 20 27E CLL CLAL CL 0 0 N N N -3.524 -5.623 22.066 0.091 2.832 1.293 CLAL 27E 21 # # 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 27E CLM CAI SING N N 1 27E CLO CAG SING N N 2 27E CLP CAF SING N N 3 27E CLN CAH SING N N 4 27E CAG CAH SING N N 5 27E CAG CAF SING N N 6 27E CAG CAB SING N N 7 27E CAI CAH SING N N 8 27E CAI CLL SING N N 9 27E CAI CAJ SING N N 10 27E CAH CAC SING N N 11 27E CAF CAJ SING N N 12 27E CAF CAE SING N N 13 27E CAJ CLK SING N N 14 27E CAJ CAD SING N N 15 27E CLT CAB SING N N 16 27E CAB CAC SING N N 17 27E CAB CAA SING N N 18 27E CAC CAD SING N N 19 27E CAC CLS SING N N 20 27E CAE CAA SING N N 21 27E CAE CAD SING N N 22 27E CAE CLQ SING N N 23 27E CAA OAU DOUB N N 24 27E CAD CLR SING N N 25 # # 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 27E SMILES ACDLabs 12.01 "O=C2C1(Cl)C3(Cl)C5(Cl)C1(Cl)C4(Cl)C2(Cl)C3(Cl)C4(Cl)C5(Cl)Cl" 27E InChI InChI 1.03 "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9-" 27E InChIKey InChI 1.03 LHHGDZSESBACKH-RCJZDJILSA-N 27E SMILES_CANONICAL CACTVS 3.385 "ClC1(Cl)C2(Cl)[C@]3(Cl)C4(Cl)C(=O)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl" 27E SMILES CACTVS 3.385 "ClC1(Cl)C2(Cl)[C]3(Cl)C4(Cl)C(=O)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl" 27E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1(=O)C2([C@@]3([C@@]4(C1([C@@]5([C@]2(C3(C(C54Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl" 27E SMILES "OpenEye OEToolkits" 1.7.6 "C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id 27E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 27E "Create component" 2013-09-05 RCSB 27E "Initial release" 2014-09-03 RCSB 27E "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 27E _pdbx_chem_comp_synonyms.name "(1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##