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BioLiP

PDB CCD ID: H3W
Number of entries in BioLiP: 2
Chemical formula: C16 H18 O2
InChI: 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
InChIKey: HTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
Name:bisphenol-B
ChEMBL: CHEMBL371077
ZINC: ZINC000000394751
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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