Chemical Components in the PDB

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4WC : Summary

Code

4WC

One-letter code

X

Molecule name

(S)-CYCLOHEXYL LACTIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-cyclohexyl-2-hydroxypropanoic acid
OpenEye OEToolkits 1.9.2 (2S)-3-cyclohexyl-2-oxidanyl-propanoic acid

Formula

C9 H16 O3

Formal charge

0

Molecular weight

172.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)CC1CCCCC1
SMILES CACTVS 3.385 O[CH](CC1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)CC(C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CC1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)C[C@@H](C(=O)O)O

IUPAC InChI

InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1

IUPAC InChI key

WMHUKKRNWMPXKB-QMMMGPOBSA-N
4WC

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned