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- ChemComp-YSH: 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YSH
NameName: 1-[3-cyano-4-(neopentyloxy)phenyl]-1H-pyrazole-4-carboxylic acid
Synonyms: Y-700

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Chemical information

Composition
Formula: C16H17N3O3 / Number of atoms: 39 / Formula weight: 299.324 / Formal charge: 0
Others

1vdv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YSH / Model coordinates PDB-ID: 1VDV
History
Create componentApr 5, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / HMDB / 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

ACDLabs 10.04N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O
CACTVS 3.341CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

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InChIKey

InChI 1.03AETHRPHBGJAIBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 1.5.01-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1vdv:
Bovine Milk Xanthine Dehydrogenase Y-700 Bound Form

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