Chemical Components in the PDB

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3R9 : Summary

Code

3R9

One-letter code

X

Molecule name

(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S,5S,7aR)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylic acid

Formula

C7 H11 N O2 S3

Formal charge

0

Molecular weight

237.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1N2C(SCC2SC1)CS
SMILES CACTVS 3.385 OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
SMILES OpenEye OEToolkits 1.7.6 C1C(N2C(S1)CSC2CS)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1

IUPAC InChI key

ZTWVMVSSSBGFHH-NGJCXOISSA-N
3R9

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-13

Last modified at

2014-11-21

Status

Released

Obsoleted

Not Assigned