Chemical Components in the PDB

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TIG : Summary

Code

TIG

One-letter code

X

Molecule name

N-(2-aminoethyl)-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-aminoethyl)-L-tryptophan
OpenEye OEToolkits 1.7.0 (2S)-2-(2-azanylethylamino)-3-(1H-indol-3-yl)propanoic acid

Formula

C13 H17 N3 O2

Formal charge

0

Molecular weight

247.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NCCN)Cc2c1ccccc1nc2
SMILES CACTVS 3.370 NCCN[CH](Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NCCN
Canonical SMILES CACTVS 3.370 NCCN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NCCN

IUPAC InChI

InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1

IUPAC InChI key

UBMBKENWHLNSDC-LBPRGKRZSA-N
TIG

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned