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OLX : Summary

Code

OLX

One-letter code

X

Molecule name

[(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 2.0.7 2-[(3~{R})-5-ethyl-3-oxidanyl-2-oxidanylidene-3~{H}-indol-1-yl]ethanoic acid

Formula

C12 H13 N O4

Formal charge

0

Molecular weight

235.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN1c2ccc(cc2C(O)C1=O)CC
SMILES CACTVS 3.385 CCc1ccc2N(CC(O)=O)C(=O)[CH](O)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCc1ccc2c(c1)C(C(=O)N2CC(=O)O)O
Canonical SMILES CACTVS 3.385 CCc1ccc2N(CC(O)=O)C(=O)[C@H](O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1ccc2c(c1)[C@H](C(=O)N2CC(=O)O)O

IUPAC InChI

InChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1

IUPAC InChI key

MDMQYMUHXMGVBC-LLVKDONJSA-N
OLX

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-17

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned