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3IB : Summary

Code

3IB

One-letter code

X

Molecule name

3-INDOLEBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1H-indol-3-yl)butanoic acid
OpenEye OEToolkits 1.5.0 4-(1H-indol-3-yl)butanoic acid

Formula

C12 H13 N O2

Formal charge

0

Molecular weight

203.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCc2c1ccccc1nc2
SMILES CACTVS 3.341 OC(=O)CCCc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCCC(=O)O

IUPAC InChI

InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

IUPAC InChI key

JTEDVYBZBROSJT-UHFFFAOYSA-N
3IB

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned