Chemical Components in the PDB

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4IN : Summary

Code

4IN

One-letter code

W

Molecule name

4-AMINO-L-TRYPTOPHAN

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-L-tryptophan
OpenEye OEToolkits 1.7.2 (2S)-2-azanyl-3-(4-azanyl-1H-indol-3-yl)propanoic acid

Formula

C11 H13 N3 O2

Formal charge

0

Molecular weight

219.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)Cc2c1c(cccc1nc2)N
SMILES CACTVS 3.370 N[CH](Cc1c[nH]c2cccc(N)c12)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 c1cc(c2c(c1)[nH]cc2CC(C(=O)O)N)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1c[nH]c2cccc(N)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(c2c(c1)[nH]cc2C[C@@H](C(=O)O)N)N

IUPAC InChI

InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1

IUPAC InChI key

JUDQOTGDEFNIKF-QMMMGPOBSA-N
4IN

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2003-04-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned