Chemical Components in the PDB

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HTR : Summary

Code

HTR

One-letter code

W

Molecule name

BETA-HYDROXYTRYPTOPHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (betaS)-beta-hydroxy-L-tryptophan
OpenEye OEToolkits 1.5.0 (2S,3S)-2-amino-3-hydroxy-3-(1H-indol-3-yl)propanoic acid

Formula

C11 H12 N2 O3

Formal charge

0

Molecular weight

220.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(O)c2c1ccccc1nc2
SMILES CACTVS 3.341 N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H]([C@@H](O)c1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1

IUPAC InChI key

ITFHGBKXKUVKBW-UWVGGRQHSA-N
HTR

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned