PDB Chemical Component CMQ

Ideal Model

Chemical Description

Name N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
Formula C24 H32 N2 O5
Formal charge 0
Molecular weight 428.521 g/mol
Component type NON-POLYMER

Chemical features

Atom count 63
Chiral atom count 3
Chiral atoms C9 C15 C16
Bond count 64
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) N~2~-[(benzyloxy)carbonyl]-N-[(1S,2S)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-L-leucinamide
Systematic name (OpenEye OEToolkits) phenylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

Chemical Descriptors

Stereo SMILES (CACTVS) CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](C)O
SMILES (CACTVS) CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)[CH](C)O
Stereo SMILES (OpenEye) CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2
InChI descriptor InChI=1/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1/f/h25-26H
InChIKey descriptor ZUWYQZGBCBSHFK-QFLZHWJADL

Status Information

Last modified 2008-10-14
Created 2006-02-16
Release status REL
Model PDB code 2FZS
Processing site RCSB