Chemical Components in the PDB

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XRB : Summary

Code

XRB

One-letter code

X

Molecule name

5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
OpenEye OEToolkits 2.0.7 5-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzenecarbonitrile

Formula

C27 H27 N7 O3 S

Formal charge

0

Molecular weight

529.613 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N
SMILES CACTVS 3.385 Cc1cc(C=CC#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)C=CC#N
Canonical SMILES CACTVS 3.385 Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)/C=C/C#N

IUPAC InChI

InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+

IUPAC InChI key

MMKBLGUSICHJOZ-SNAWJCMRSA-N
XRB

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-06

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned