Chemical Components in the PDB

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KUD : Summary

Code

KUD

One-letter code

X

Molecule name

[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
OpenEye OEToolkits 2.0.6 2-[(1~{S},2~{R})-2-(phenylcarbonyl)cyclopentyl]ethanoic acid

Formula

C14 H16 O3

Formal charge

0

Molecular weight

232.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CCC(C(=O)c1ccccc1)C2CC(O)=O
SMILES CACTVS 3.385 OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)C2CCCC2CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O

IUPAC InChI

InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m0/s1

IUPAC InChI key

NMNCOSWJMSHIOO-NWDGAFQWSA-N
KUD

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-16

Last modified at

2020-01-17

Status

Released

Obsoleted

Not Assigned