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- ChemComp-AV6: 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: AV6
NameName: 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
Synonyms: 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL

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Chemical information

Composition
Formula: C17H14N2O2 / Number of atoms: 35 / Formula weight: 278.305 / Formal charge: 0
Others

2yhd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AV6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YHD
History
Create componentMay 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4
CACTVS 3.352Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34
OpenEye OEToolkits 1.6.1c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O

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SMILES CANONICAL

CACTVS 3.352Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34
OpenEye OEToolkits 1.6.1c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O

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InChI

InChI 1.03InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H

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InChIKey

InChI 1.03RBGFUFBYYJRGBW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2yhd:
Human androgen receptor in complex with AF2 small molecule inhibitor

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