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- ChemComp-4TT: 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TT
NameName: 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole

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Chemical information

Composition
Formula: C14H13N3 / Number of atoms: 30 / Formula weight: 223.273 / Formal charge: 0
Others

3vid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VID
History
Create componentNov 11, 2011
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 12.01n4cc3c(c2c(c1ccccc1n2)CCC3)n4
CACTVS 3.370C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3

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SMILES CANONICAL

CACTVS 3.370C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3

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InChI

InChI 1.03InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)

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InChIKey

InChI 1.03HBWXPQZQCDQNND-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole

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PDB entries

Showing all 1 items

PDB-3vid:
Crystal structure of human VEGFR2 kinase domain with Compound A.

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