Chemical Components in the PDB

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4PQ : Summary

Code

4PQ

One-letter code

W

Molecule name

5-hydroxy-L-tryptophan

Synonyms

Oxitriptan

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-L-tryptophan
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid

Formula

C11 H12 N2 O3

Formal charge

0

Molecular weight

220.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(=O)O)Cc1cnc2ccc(cc12)O
SMILES CACTVS 3.385 N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)c(c[nH]2)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N

IUPAC InChI

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

IUPAC InChI key

LDCYZAJDBXYCGN-VIFPVBQESA-N
4PQ

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

2015-05-01

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned