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- ChemComp-2XD: (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XD
NameName: (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one

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Chemical information

Composition
Formula: C15H15N3O2 / Number of atoms: 35 / Formula weight: 269.299 / Formal charge: 0
Others

4q0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q0N
History
Create componentApr 3, 2014
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(c1ccccc1O)\C=C\N3CCc2cnnc2C3
CACTVS 3.385Oc1ccccc1C(=O)C=CN2CCc3c[nH]nc3C2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C=CN2CCc3c[nH]nc3C2)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1C(=O)/C=C/N2CCc3c[nH]nc3C2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)/C=C/N2CCc3c[nH]nc3C2)O

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InChI

InChI 1.03InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+

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InChIKey

InChI 1.03JCKBNTULKLTRHY-SOFGYWHQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
OpenEye OEToolkits 1.7.6(E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4q0n:
Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand

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