Chemical Components in the PDB

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L5J : Summary

Code

L5J

One-letter code

X

Molecule name

(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[[(1~{R},2~{R})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]methyl]phenyl]ethanoic acid

Formula

C16 H20 O4

Formal charge

0

Molecular weight

276.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
SMILES CACTVS 3.385 OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@H]1CCC[C@@H]1Cc2ccc(CC(O)=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2CCC[C@@H]2CC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1

IUPAC InChI key

QKXFMUHRVZWRPO-ZIAGYGMSSA-N
L5J

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-06

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned