Chemical Components in the PDB

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XLJ : Summary

Code

XLJ

One-letter code

X

Molecule name

(2S)-2-(1H-indol-3-yl)propan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(1H-indol-3-yl)propan-1-amine
OpenEye OEToolkits 2.0.7 (2~{S})-2-(1~{H}-indol-3-yl)propan-1-amine

Formula

C11 H14 N2

Formal charge

0

Molecular weight

174.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(c1cnc2ccccc12)CN
SMILES CACTVS 3.385 C[CH](CN)c1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CC(CN)c1c[nH]c2c1cccc2
Canonical SMILES CACTVS 3.385 C[C@H](CN)c1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CN)c1c[nH]c2c1cccc2

IUPAC InChI

InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m1/s1

IUPAC InChI key

UNUICNBHOJTXMS-MRVPVSSYSA-N
XLJ

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-18

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned