Chemical Components in the PDB

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B3Y : Summary

Code

B3Y

One-letter code

Y

Molecule name

(3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid
OpenEye OEToolkits 1.5.0 (3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(N)Cc1ccc(O)cc1
SMILES CACTVS 3.341 N[CH](CC(O)=O)Cc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(CC(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@H](CC(O)=O)Cc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](CC(=O)O)N)O

IUPAC InChI

InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m0/s1

IUPAC InChI key

VUNPIAMEJXBAFP-QMMMGPOBSA-N
B3Y

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2007-02-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned