data_H3W # _chem_comp.id H3W _chem_comp.name bisphenol-B _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-15 _chem_comp.pdbx_modified_date 2019-06-28 _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 242.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3W _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 6I61 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H3W CAA C1 C 0 1 N N N -16.031 -0.649 -26.101 1.323 3.115 -0.672 CAA H3W 1 H3W CAB C2 C 0 1 N N N -18.109 -2.657 -26.407 0.027 1.895 1.692 CAB H3W 2 H3W CAE C3 C 0 1 Y N N -15.563 -1.922 -30.355 3.135 -0.688 1.021 CAE H3W 3 H3W CAF C4 C 0 1 Y N N -17.734 -2.926 -30.495 2.478 -1.109 -1.250 CAF H3W 4 H3W CAG C5 C 0 1 Y N N -16.876 -6.434 -25.383 -3.418 0.094 -0.872 CAG H3W 5 H3W CAH C6 C 0 1 Y N N -15.040 -6.314 -26.941 -2.645 -1.413 0.831 CAH H3W 6 H3W CAI C7 C 0 1 Y N N -15.567 -2.150 -28.977 2.043 0.143 1.180 CAI H3W 7 H3W CAJ C8 C 0 1 Y N N -17.738 -3.150 -29.118 1.381 -0.286 -1.083 CAJ H3W 8 H3W CAK C9 C 0 1 Y N N -17.179 -5.107 -25.694 -2.257 0.832 -0.742 CAK H3W 9 H3W CAL C10 C 0 1 Y N N -15.351 -4.997 -27.244 -1.484 -0.675 0.953 CAL H3W 10 H3W CAM C11 C 0 1 N N N -15.735 -2.163 -26.064 0.005 2.344 -0.765 CAM H3W 11 H3W CAN C12 C 0 1 Y N N -16.654 -2.315 -31.121 3.355 -1.317 -0.196 CAN H3W 12 H3W CAO C13 C 0 1 Y N N -15.798 -7.048 -26.024 -3.616 -1.030 -0.083 CAO H3W 13 H3W CAP C14 C 0 1 Y N N -16.654 -2.758 -28.328 1.167 0.344 0.129 CAP H3W 14 H3W CAQ C15 C 0 1 Y N N -16.424 -4.369 -26.619 -1.291 0.448 0.170 CAQ H3W 15 H3W CAR C16 C 0 1 N N N -16.701 -3.015 -26.921 -0.023 1.251 0.305 CAR H3W 16 H3W OAC O1 O 0 1 N N N -16.664 -2.111 -32.469 4.429 -2.134 -0.355 OAC H3W 17 H3W OAD O2 O 0 1 N N N -15.463 -8.350 -25.745 -4.759 -1.755 -0.205 OAD H3W 18 H3W H1 H1 H 0 1 N N N -15.304 -0.117 -25.470 1.369 3.641 0.281 H1 H3W 19 H3W H2 H2 H 0 1 N N N -15.953 -0.285 -27.136 2.158 2.418 -0.743 H2 H3W 20 H3W H3 H3 H 0 1 N N N -17.048 -0.465 -25.724 1.381 3.835 -1.488 H3 H3W 21 H3W H4 H4 H 0 1 N N N -18.165 -2.848 -25.325 0.944 2.476 1.790 H4 H3W 22 H3W H5 H5 H 0 1 N N N -18.311 -1.593 -26.602 -0.834 2.551 1.820 H5 H3W 23 H3W H6 H6 H 0 1 N N N -18.857 -3.274 -26.927 0.007 1.117 2.455 H6 H3W 24 H3W H7 H7 H 0 1 N N N -14.716 -1.443 -30.823 3.819 -0.845 1.842 H7 H3W 25 H3W H8 H8 H 0 1 N N N -18.585 -3.233 -31.085 2.645 -1.602 -2.197 H8 H3W 26 H3W H9 H9 H 0 1 N N N -17.466 -6.977 -24.659 -4.172 0.394 -1.585 H9 H3W 27 H3W H10 H10 H 0 1 N N N -14.195 -6.782 -27.423 -2.797 -2.287 1.447 H10 H3W 28 H3W H11 H11 H 0 1 N N N -14.709 -1.850 -28.394 1.874 0.637 2.126 H11 H3W 29 H3W H12 H12 H 0 1 N N N -18.588 -3.632 -28.658 0.691 -0.135 -1.899 H12 H3W 30 H3W H13 H13 H 0 1 N N N -18.020 -4.634 -25.208 -2.105 1.709 -1.353 H13 H3W 31 H3W H14 H14 H 0 1 N N N -14.758 -4.457 -27.968 -0.728 -0.973 1.665 H14 H3W 32 H3W H15 H15 H 0 1 N N N -15.806 -2.504 -25.021 -0.828 3.028 -0.608 H15 H3W 33 H3W H16 H16 H 0 1 N N N -14.711 -2.324 -26.433 -0.080 1.888 -1.752 H16 H3W 34 H3W H17 H17 H 0 1 N N N -15.856 -1.686 -32.731 5.225 -1.683 -0.668 H17 H3W 35 H3W H18 H18 H 0 1 N N N -16.072 -8.704 -25.108 -5.474 -1.462 0.377 H18 H3W 36 # # 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 H3W OAC CAN SING N N 1 H3W CAN CAF DOUB Y N 2 H3W CAN CAE SING Y N 3 H3W CAF CAJ SING Y N 4 H3W CAE CAI DOUB Y N 5 H3W CAJ CAP DOUB Y N 6 H3W CAI CAP SING Y N 7 H3W CAP CAR SING N N 8 H3W CAL CAH DOUB Y N 9 H3W CAL CAQ SING Y N 10 H3W CAH CAO SING Y N 11 H3W CAR CAQ SING N N 12 H3W CAR CAB SING N N 13 H3W CAR CAM SING N N 14 H3W CAQ CAK DOUB Y N 15 H3W CAA CAM SING N N 16 H3W CAO OAD SING N N 17 H3W CAO CAG DOUB Y N 18 H3W CAK CAG SING Y N 19 H3W CAA H1 SING N N 20 H3W CAA H2 SING N N 21 H3W CAA H3 SING N N 22 H3W CAB H4 SING N N 23 H3W CAB H5 SING N N 24 H3W CAB H6 SING N N 25 H3W CAE H7 SING N N 26 H3W CAF H8 SING N N 27 H3W CAG H9 SING N N 28 H3W CAH H10 SING N N 29 H3W CAI H11 SING N N 30 H3W CAJ H12 SING N N 31 H3W CAK H13 SING N N 32 H3W CAL H14 SING N N 33 H3W CAM H15 SING N N 34 H3W CAM H16 SING N N 35 H3W OAC H17 SING N N 36 H3W OAD H18 SING N N 37 # # 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 H3W InChI InChI 1.03 "InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3" H3W InChIKey InChI 1.03 HTVITOHKHWFJKO-UHFFFAOYSA-N H3W SMILES_CANONICAL CACTVS 3.385 "CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2" H3W SMILES CACTVS 3.385 "CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2" H3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O" H3W SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O" # _pdbx_chem_comp_identifier.comp_id H3W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[2-(4-hydroxyphenyl)butan-2-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H3W "Create component" 2018-11-15 EBI H3W "Initial release" 2019-07-03 RCSB ##