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- ChemComp-PDR: 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDR
NameName: 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine

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Chemical information

Composition
Formula: C17H15ClN4O2 / Number of atoms: 39 / Formula weight: 342.78 / Formal charge: 0
Others

3lvp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LVP
History
Create componentMar 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Clc3c4cc(c2c1nc(OC)c(OC)cc1n(c2)C)nc4ncc3
CACTVS 3.370COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC
OpenEye OEToolkits 1.7.0Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.370COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC
OpenEye OEToolkits 1.7.0Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C17H15ClN4O2/c1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h4-8H,1-3H3,(H,19,20)

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InChIKey

InChI 1.03ISLVGFDZMORPFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine
OpenEye OEToolkits 1.7.03-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-pyrrolo[3,2-b]pyridine

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PDB entries

Showing all 1 items

PDB-3lvp:
Crystal structure of bisphosphorylated IGF1-R Kinase domain (2P) in complex with a bis-azaindole inhibitor

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