Chemical Components in the PDB

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PWU : Summary

Code

PWU

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C26 H27 N7 O2

Formal charge

0

Molecular weight

469.538 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

QKSPDHVBPRPUFS-UHFFFAOYSA-N
PWU

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-14

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned