Chemical Components in the PDB

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64B : Summary

Code

64B

One-letter code

X

Molecule name

methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
OpenEye OEToolkits 2.0.4 methyl (2~{Z})-2-cyano-2-[3-(2-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Formula

C14 H11 F N2 O4 S

Formal charge

0

Molecular weight

322.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N
SMILES CACTVS 3.385 COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F
SMILES OpenEye OEToolkits 2.0.4 COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.4 COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC

IUPAC InChI

InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-

IUPAC InChI key

XAORSEKHZCMSPW-LCYFTJDESA-N
64B

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-25

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned