Chemical Components in the PDB

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R00 : Summary

Code

R00

One-letter code

X

Molecule name

N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]amino]-3-phenyl-propanoic acid

Formula

C19 H24 N2 O3

Formal charge

0

Molecular weight

328.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(C(CNC(Cc2ccccc2)C(=O)O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C[C@@H]([C@H](CN[C@@H](Cc2ccccc2)C(=O)O)O)N

IUPAC InChI

InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18-/m0/s1

IUPAC InChI key

CZBXMSVQJQIYRS-BZSNNMDCSA-N
R00

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-17

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned