RCSB PDB - 2OH Ligand Summary Page

2OH

4,4'-PROPANE-2,2-DIYLDIPHENOL

Created: 2006-11-20
Last modified:  2020-05-26

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count34
Aromatic Bond Count12
2D diagram of 2OH

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Chemical Component Summary

Name4,4'-PROPANE-2,2-DIYLDIPHENOL
Synonyms4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A
Systematic Name (OpenEye OEToolkits)4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
FormulaC15 H16 O2
Molecular Weight228.286
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
SMILESCACTVS3.341CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILESOpenEye OEToolkits1.5.0CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
Canonical SMILESCACTVS3.341 CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
InChIInChI1.03 InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyInChI1.03 IISBACLAFKSPIT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06973 
NameBisphenol A
Groups experimental
Synonyms
  • Dianin's compound
  • 4,4'-Isopropylidenediphenol
  • Bisphenol-A
  • 4,4'-Bisphenol A
  • Bisphenol A
Categories
  • Air Pollutants
  • Air Pollutants, Occupational
  • Antioxidants
  • Benzene Derivatives
  • Benzopyrans
CAS number80-05-7

Drug Targets

NameTarget SequencePharmacological ActionActions
Estrogen-related receptor gammaMDSVELCLPESFSLHYEEELLCRMSNKDRHIDSSCSSFIKTEPSSPASLT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL418971
PubChem 6623
ChEMBL CHEMBL418971
ChEBI CHEBI:33216
CCDC/CSD CEGYOC03, RAWDAU, XUNSAD, MAFQIU, CEGYOC, ORARUV, FAGDOI, XUNROQ, UHUNAM, CEGYOC04, SIXDOS, SIPSOA, RAWBOG, LODKUM, CEGYOC02, RIQFII, GEHJAE, RAXZEZ, RAXZAV, FATQEA
COD 2101838, 8000146, 2101832, 1519607