Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4Z9 : Summary

Code

4Z9

One-letter code

X

Molecule name

(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
OpenEye OEToolkits 1.9.2 (2R)-3-(1H-indol-3-yl)-2-oxidanyl-propanoic acid

Formula

C11 H11 N O3

Formal charge

0

Molecular weight

205.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(c(CC(C(=O)O)O)cn1)cccc2
SMILES CACTVS 3.385 O[CH](Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)O

IUPAC InChI

InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1

IUPAC InChI key

XGILAAMKEQUXLS-SNVBAGLBSA-N
4Z9

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-30

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned