Chemical Components in the PDB

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UL1 : Summary

Code

UL1

One-letter code

X

Molecule name

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
OpenEye OEToolkits 2.0.7 (5~{Z})-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Formula

C12 H11 N O3 S2

Formal charge

0

Molecular weight

281.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC
SMILES CACTVS 3.385 COc1ccc(cc1OC)C=C2SC(=S)NC2=O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)C=C2C(=O)NC(=S)S2
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)\C=C\2SC(=S)NC\2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)/C=C\2/C(=O)NC(=S)S2

IUPAC InChI

InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-

IUPAC InChI key

XVAIHVYMCLRIOV-POHAHGRESA-N
UL1

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-20

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned