Chemical Components in the PDB

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G73 : Summary

Code

G73

One-letter code

X

Molecule name

(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
OpenEye OEToolkits 1.7.6 (E)-3-[4-[[6-[(4-methoxyphenyl)amino]-7H-purin-2-yl]amino]-3,5-dimethyl-phenyl]prop-2-enenitrile

Formula

C23 H21 N7 O

Formal charge

0

Molecular weight

411.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C\C=C\c1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
SMILES CACTVS 3.370 COc1ccc(Nc2nc(Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)C=CC#N
Canonical SMILES CACTVS 3.370 COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)/C=C/C#N

IUPAC InChI

InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+

IUPAC InChI key

IDEUQSZAIWGGSN-SNAWJCMRSA-N
G73

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-28

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned