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- ChemComp-4VB: 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-... -

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Basic information

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

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Chemical information

Composition
Formula: C16H15N5O / Number of atoms: 37 / Formula weight: 293.323 / Formal charge: 0
Others

5buj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BUJ
History
Create componentJun 4, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / BindingDB / 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 12.01c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
CACTVS 3.385O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
OpenEye OEToolkits 1.9.2c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

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SMILES CANONICAL

CACTVS 3.385O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
OpenEye OEToolkits 1.9.2c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

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InChI

InChI 1.03InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)

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InChIKey

InChI 1.03ALNKCGBLFMOHAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits 1.9.24-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1H-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-5buj:
ERK2 complexed with a N-H tetrahydroazaindazole

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