Chemical Components in the PDB

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IB1 : Summary

Code

IB1

One-letter code

X

Molecule name

4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
OpenEye OEToolkits 2.0.4 4-[[4-[2,6-bis(fluoranyl)-4-methoxy-phenyl]carbonylpyrimidin-2-yl]amino]benzenecarbonitrile

Formula

C19 H12 F2 N4 O2

Formal charge

0

Molecular weight

366.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N
SMILES CACTVS 3.385 COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2
SMILES OpenEye OEToolkits 2.0.4 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F
Canonical SMILES CACTVS 3.385 COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2
Canonical SMILES OpenEye OEToolkits 2.0.4 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F

IUPAC InChI

InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)

IUPAC InChI key

FZZMKUKEMAVUGK-UHFFFAOYSA-N
IB1

wwPDB Information

Atom count

39 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-18

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned