Chemical Components in the PDB

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GDY : Summary

Code

GDY

One-letter code

X

Molecule name

(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.6 5-[[4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

Formula

C16 H13 N O3 S2

Formal charge

0

Molecular weight

331.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1OCCc2cccs2)[C@H]=C3C(NC(=O)S3)=O
SMILES CACTVS 3.385 O=C1NC(=O)C(S1)=Cc2ccc(OCCc3sccc3)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3
Canonical SMILES CACTVS 3.385 O=C1NC(=O)/C(S1)=C/c2ccc(OCCc3sccc3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3

IUPAC InChI

InChI=1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)

IUPAC InChI key

NTKWOUHXDKSPIX-UHFFFAOYSA-N
GDY

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-18

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned