Chemical Components in the PDB

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1KC : Summary

Code

1KC

One-letter code

X

Molecule name

(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid

Formula

C8 H14 O3 S

Formal charge

0

Molecular weight

190.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CSCCC=C[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSCCC=CC(CC(=O)O)O
Canonical SMILES CACTVS 3.370 CSCC\C=C/[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CSCCC=C[C@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1

IUPAC InChI key

XJDXZZBSTXLALG-DQZUBPPWSA-N
1KC

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-04

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned