Chemical Components in the PDB

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1CO : Summary

Code

1CO

One-letter code

X

Molecule name

(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
OpenEye OEToolkits 1.7.6 (3S)-3-methyl-3-oxidanyl-5-sulfanyl-pentanoic acid

Formula

C6 H12 O3 S

Formal charge

0

Molecular weight

164.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(O)(C)CCS
SMILES CACTVS 3.370 C[C](O)(CCS)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CCS)(CC(=O)O)O
Canonical SMILES CACTVS 3.370 C[C@@](O)(CCS)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@](CCS)(CC(=O)O)O

IUPAC InChI

InChI=1S/C6H12O3S/c1-6(9,2-3-10)4-5(7)8/h9-10H,2-4H2,1H3,(H,7,8)/t6-/m1/s1

IUPAC InChI key

MCHPXVGJHBKMNR-ZCFIWIBFSA-N
1CO

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-07

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned