Chemical Components in the PDB

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RL2 : Summary

Code

RL2

One-letter code

X

Molecule name

N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE

Synonyms

WRR-112

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid
OpenEye OEToolkits 1.7.0 (3S)-3-hydroxy-4-[[(2S)-1-(3-methylbutylamino)-1-oxo-4-phenyl-butan-2-yl]amino]-4-oxo-butanoic acid

Formula

C19 H28 N2 O5

Formal charge

0

Molecular weight

364.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
SMILES CACTVS 3.370 CC(C)CCNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CCNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)O)O
Canonical SMILES CACTVS 3.370 CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1

IUPAC InChI key

KVZMXOVSHIMGNA-HOTGVXAUSA-N

Has sub-components

 HPE , LEN
RL2

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned