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- ChemComp-PWU: ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: PWU
NameName: isopropyl 6-((4-(1,2-dimethyl-1H-imidazol-5-yl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-C]pyridine-1-carboxylate

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Chemical information

Composition
Formula: C26H27N7O2 / Number of atoms: 62 / Formula weight: 469.538 / Formal charge: 0
Others

5ap2

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AP2
History
Create componentSep 14, 2015
Initial releaseSep 23, 2015
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

CACTVS 3.385CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
OpenEye OEToolkits 1.7.6Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3

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SMILES CANONICAL

CACTVS 3.385CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
OpenEye OEToolkits 1.7.6Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3

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InChI

InChI 1.03InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)

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InChIKey

InChI 1.03QKSPDHVBPRPUFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

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PDB entries

Showing all 2 items

PDB-5ap2:
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

PDB-5ap6:
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

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