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- ChemComp-H3W: bisphenol-B -

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Basic information

EntryDatabase: PDB chemical components / ID: H3W
NameName: bisphenol-B

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Chemical information

Composition
Formula: C16H18O2 / Number of atoms: 36 / Formula weight: 242.313 / Formal charge: 0
Others

6i61

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H3W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I61
History
Create componentNov 15, 2018
Initial releaseJul 3, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03HTVITOHKHWFJKO-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6i61:
Crystal structure of human ERRg LBD in complex with bisphenol-B

PDB-9f7x:
Human PPARgamma ligand binding domain in complex with co-activator 1alpha peptide and bisphenol B (BPB)

PDB-9n24:
Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with Bisphenol B

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