Chemical Components in the PDB

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REB : Summary

Code

REB

One-letter code

X

Molecule name

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.7.0 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile

Formula

C18 H17 N7

Formal charge

0

Molecular weight

331.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4
SMILES CACTVS 3.370 N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4
Canonical SMILES CACTVS 3.370 N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4

IUPAC InChI

InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)

IUPAC InChI key

YRRRHSNOXWKVDL-UHFFFAOYSA-N
REB

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned