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- ChemComp-3XL: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 3XL
NameName: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

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Chemical information

Composition
Formula: C17H10N4O / Number of atoms: 32 / Formula weight: 286.288 / Formal charge: 0
Others

4rvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3XL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RVL
History
Create componentDec 5, 2014
Initial releaseJun 3, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4
CACTVS 3.385Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O

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InChI

InChI 1.03InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21)

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InChIKey

InChI 1.03NMTUQTHXOJLRMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-4rvl:
CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

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