Chemical Components in the PDB

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EYP : Summary

Code

EYP

One-letter code

X

Molecule name

3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
OpenEye OEToolkits 2.0.6 3-[2-(3-hydroxy-3-oxopropyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]propanoic acid

Formula

C14 H12 N2 O4 S2

Formal charge

0

Molecular weight

336.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
SMILES CACTVS 3.385 OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1
SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O

IUPAC InChI

InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)

IUPAC InChI key

RNLHVOCFLIRTNO-UHFFFAOYSA-N
EYP

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-12

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned