Chemical Components in the PDB

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L6J : Summary

Code

L6J

One-letter code

X

Molecule name

[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
OpenEye OEToolkits 2.0.7 2-[2-(2-methoxyphenyl)carbonylcyclopentyl]propanedioic acid

Formula

C16 H18 O6

Formal charge

0

Molecular weight

306.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O
SMILES CACTVS 3.385 COc1ccccc1C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1C(=O)C2CCCC2C(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccccc1C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1C(=O)C2CCCC2C(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1

IUPAC InChI key

KFADNUOGNGGPQM-QVDQXJPCSA-N
L6J

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned