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- ChemComp-F18: 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: F18
NameName: 4-[(E)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol / Synonyms: CAN508

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Chemical information

Composition
Formula: C9H10N6O / Number of atoms: 26 / Formula weight: 218.215 / Formal charge: 0
Others

2clx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2CLX
History
Create componentMay 2, 2006
Modify descriptorJun 4, 2011
Modify synonymsSep 27, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04N(=N\c1c(nnc1N)N)\c2ccc(O)cc2
CACTVS 3.385Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2
OpenEye OEToolkits 1.7.5c1cc(ccc1N=Nc2c([nH]nc2N)N)O

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SMILES CANONICAL

CACTVS 3.385Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2
OpenEye OEToolkits 1.7.5c1cc(ccc1/N=N\c2c([nH]nc2N)N)O

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InChI

InChI 1.03InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-

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InChIKey

InChI 1.03AYZRKFOEZQBUEA-SEYXRHQNSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol
OpenEye OEToolkits 1.5.04-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol

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PDB entries

Showing all 4 items

PDB-2clx:
4-Arylazo-3,5-diamino-1H-pyrazole CDK Inhibitors: SAR Study, Crystal Structure in Complex with CDK2, Selectivity, and Cellular Effects

PDB-3tn8:
CDK9/cyclin T in complex with CAN508

PDB-3tnh:
CDK9/cyclin T in complex with CAN508

PDB-3tnw:
Structure of CDK2/cyclin A in complex with CAN508

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