PDB Chemical Component VAS

Ideal Model

Chemical Description

Name (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
Formula C15 H29 N O3
Formal charge 0
Molecular weight 271.396 g/mol
Component type peptide-like

Chemical features

Atom count 48
Chiral atom count 3
Chiral atoms C1 C2 C11
Observed leaving atoms OXT H2 HXT
Bond count 48
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid
Systematic name (OpenEye OEToolkits) (2S,4S,5S)-5-azanyl-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
SMILES (CACTVS) CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
Stereo SMILES (OpenEye) CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
InChI descriptor InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKey descriptor SRFUYEFGHOTBHV-IHRRRGAJSA-N

Status Information

Last modified 2010-06-28
Created 1999-07-08
Release status REL
Model PDB code 1EAG
Processing site PDBJ