Chemical Components in the PDB

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NMI : Summary

Code

NMI

One-letter code

X

Molecule name

3-(1-methyl-1H-indol-3-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-methyl-1H-indol-3-yl)propanoic acid
OpenEye OEToolkits 1.9.2 3-(1-methylindol-3-yl)propanoic acid

Formula

C12 H13 N O2

Formal charge

0

Molecular weight

203.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc2c1ccccc1n(c2)C
SMILES CACTVS 3.385 Cn1cc(CCC(O)=O)c2ccccc12
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c2c1cccc2)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cn1cc(CCC(O)=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c2c1cccc2)CCC(=O)O

IUPAC InChI

InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)

IUPAC InChI key

VVKVBQDZJLGAFG-UHFFFAOYSA-N
NMI

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

2014-04-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned