data_EQI # _chem_comp.id EQI _chem_comp.name EQUILIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-08 _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 268.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQI _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 1EQU _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 EQI C1 C1 C 0 1 Y N N 6.660 28.955 31.980 0.163 0.194 -4.402 C1 EQI 1 EQI C2 C2 C 0 1 Y N N 8.005 29.145 31.681 -0.954 0.284 -3.590 C2 EQI 2 EQI C3 C3 C 0 1 Y N N 9.015 28.919 32.597 -0.871 -0.017 -2.238 C3 EQI 3 EQI C4 C4 C 0 1 Y N N 8.644 28.455 33.947 0.317 -0.394 -1.691 C4 EQI 4 EQI C5 C5 C 0 1 Y N N 7.298 28.282 34.204 1.454 -0.502 -2.513 C5 EQI 5 EQI C6 C6 C 0 1 Y N N 6.307 28.515 33.285 1.376 -0.201 -3.855 C6 EQI 6 EQI C10 C10 C 0 1 N N N 10.465 29.098 32.252 -2.121 0.104 -1.414 C10 EQI 7 EQI C11 C11 C 0 1 N N N 11.453 28.626 33.283 -1.881 -0.152 0.033 C11 EQI 8 EQI C12 C12 C 0 1 N N N 11.103 28.176 34.528 -0.758 -0.518 0.552 C12 EQI 9 EQI C13 C13 C 0 1 N N S 9.657 28.085 34.975 0.493 -0.760 -0.248 C13 EQI 10 EQI C16 C16 C 0 1 N N S 12.068 27.694 35.585 -0.608 -0.762 2.046 C16 EQI 11 EQI C17 C17 C 0 1 N N S 11.755 26.214 35.971 0.523 0.204 2.494 C17 EQI 12 EQI C18 C18 C 0 1 N N N 10.342 26.120 36.488 1.811 -0.261 1.859 C18 EQI 13 EQI C19 C19 C 0 1 N N N 9.353 26.636 35.473 1.692 -0.024 0.343 C19 EQI 14 EQI C24 C24 C 0 1 N N N 13.562 27.649 35.400 -1.763 -0.276 2.928 C24 EQI 15 EQI C25 C25 C 0 1 N N N 14.060 26.808 36.646 -1.062 -0.042 4.296 C25 EQI 16 EQI C26 C26 C 0 1 N N N 12.859 25.903 36.954 0.402 0.185 3.984 C26 EQI 17 EQI C27 C27 C 0 1 N N N 11.975 25.221 34.791 0.199 1.611 1.987 C27 EQI 18 EQI O1 O1 O 0 1 N N N 5.668 29.162 31.104 0.074 0.492 -5.725 O1 EQI 19 EQI O26 O26 O 0 1 N N N 12.821 25.047 37.830 1.303 0.329 4.775 O26 EQI 20 EQI H2 H2 H 0 1 N N N 8.283 29.490 30.671 -1.899 0.592 -4.013 H2 EQI 21 EQI H5 H5 H 0 1 N N N 6.995 27.935 35.206 2.399 -0.811 -2.089 H5 EQI 22 EQI H6 H6 H 0 1 N N N 5.258 28.353 33.586 2.254 -0.273 -4.479 H6 EQI 23 EQI H10 H10 H 0 1 N N N 10.682 28.614 31.271 -2.855 -0.612 -1.782 H10 EQI 24 EQI H102 2H10 H 0 0 N N N 10.664 30.165 31.998 -2.523 1.110 -1.532 H102 EQI 25 EQI H11 H11 H 0 1 N N N 12.542 28.608 33.108 -2.718 -0.020 0.704 H11 EQI 26 EQI H131 1H13 H 0 0 N N N 9.560 28.841 35.788 0.710 -1.827 -0.204 H131 EQI 27 EQI H16 H16 H 0 1 N N N 11.876 28.521 36.307 -0.369 -1.806 2.251 H16 EQI 28 EQI H181 1H18 H 0 0 N N N 10.092 25.082 36.812 2.649 0.309 2.259 H181 EQI 29 EQI H182 2H18 H 0 0 N N N 10.229 26.637 37.469 1.958 -1.323 2.057 H182 EQI 30 EQI H191 1H19 H 0 0 N N N 8.312 26.567 35.868 1.580 1.044 0.158 H191 EQI 31 EQI H192 2H19 H 0 0 N N N 9.272 25.933 34.610 2.601 -0.374 -0.144 H192 EQI 32 EQI H241 1H24 H 0 0 N N N 13.894 27.253 34.411 -2.180 0.654 2.542 H241 EQI 33 EQI H242 2H24 H 0 0 N N N 14.045 28.648 35.292 -2.534 -1.041 3.013 H242 EQI 34 EQI H251 1H25 H 0 0 N N N 15.021 26.266 36.487 -1.483 0.835 4.786 H251 EQI 35 EQI H252 2H25 H 0 0 N N N 14.415 27.419 37.508 -1.181 -0.919 4.931 H252 EQI 36 EQI H271 1H27 H 0 0 N N N 11.751 24.164 35.066 1.015 2.287 2.245 H271 EQI 37 EQI H272 2H27 H 0 0 N N N 11.390 25.531 33.894 0.076 1.587 0.905 H272 EQI 38 EQI H273 3H27 H 0 0 N N N 13.005 25.315 34.376 -0.722 1.961 2.451 H273 EQI 39 EQI HO1 HO1 H 0 1 N N N 4.749 29.032 31.308 0.261 1.437 -5.812 HO1 EQI 40 # 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 EQI C1 C2 DOUB Y N 1 EQI C1 C6 SING Y N 2 EQI C1 O1 SING N N 3 EQI C2 C3 SING Y N 4 EQI C2 H2 SING N N 5 EQI C3 C4 DOUB Y N 6 EQI C3 C10 SING N N 7 EQI C4 C5 SING Y N 8 EQI C4 C13 SING N N 9 EQI C5 C6 DOUB Y N 10 EQI C5 H5 SING N N 11 EQI C6 H6 SING N N 12 EQI C10 C11 SING N N 13 EQI C10 H10 SING N N 14 EQI C10 H102 SING N N 15 EQI C11 C12 DOUB N N 16 EQI C11 H11 SING N N 17 EQI C12 C13 SING N N 18 EQI C12 C16 SING N N 19 EQI C13 C19 SING N N 20 EQI C13 H131 SING N N 21 EQI C16 C17 SING N N 22 EQI C16 C24 SING N N 23 EQI C16 H16 SING N N 24 EQI C17 C18 SING N N 25 EQI C17 C26 SING N N 26 EQI C17 C27 SING N N 27 EQI C18 C19 SING N N 28 EQI C18 H181 SING N N 29 EQI C18 H182 SING N N 30 EQI C19 H191 SING N N 31 EQI C19 H192 SING N N 32 EQI C24 C25 SING N N 33 EQI C24 H241 SING N N 34 EQI C24 H242 SING N N 35 EQI C25 C26 SING N N 36 EQI C25 H251 SING N N 37 EQI C25 H252 SING N N 38 EQI C26 O26 DOUB N N 39 EQI C27 H271 SING N N 40 EQI C27 H272 SING N N 41 EQI C27 H273 SING N N 42 EQI O1 HO1 SING N N 43 # 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 EQI SMILES ACDLabs 10.04 "O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C" EQI SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O" EQI SMILES CACTVS 3.341 "C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]1CCC2=O" EQI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O" EQI SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)O" EQI InChI InChI 1.03 "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1" EQI InChIKey InChI 1.03 WKRLQDKEXYKHJB-HFTRVMKXSA-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 EQI "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxyestra-1,3,5(10),7-tetraen-17-one" EQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-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 EQI "Create component" 1999-12-08 RCSB EQI "Modify descriptor" 2011-06-04 RCSB #