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65B : Summary

Code

65B

One-letter code

X

Molecule name

4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
OpenEye OEToolkits 1.7.6 4-[6-azanyl-5-bromanyl-2-[(4-cyanophenyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzenecarbonitrile

Formula

C20 H15 Br N6 O

Formal charge

0

Molecular weight

435.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
SMILES CACTVS 3.370 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N
Canonical SMILES CACTVS 3.370 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N

IUPAC InChI

InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

IUPAC InChI key

PYGWGZALEOIKDF-UHFFFAOYSA-N
65B

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned