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- ChemComp-4T9: N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4T9
NameName: N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

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Chemical information

Composition
Formula: C18H17N5O2 / Number of atoms: 42 / Formula weight: 335.36 / Formal charge: 0
Others

4c4e

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4T9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C4E
History
Create componentSep 5, 2013
Initial releaseDec 4, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)C
CACTVS 3.385COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2

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InChI

InChI 1.03InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)

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InChIKey

InChI 1.03UIEXDKQSWATHMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
OpenEye OEToolkits 1.9.2N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

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PDB entries

Showing all 1 items

PDB-4c4e:
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

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