PDB Chemical Component PCE

Ideal Model

Chemical Description

Name 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID
Formula C15 H25 N O3
Formal charge 0
Molecular weight 267.364 g/mol
Component type L-PEPTIDE LINKING

Chemical features

Atom count 44
Chiral atom count 3
Chiral atoms CA CH CA2
Observed leaving atoms OXT H2 HXT
Bond count 44
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (2R,4R,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-prop-2-yn-1-ylhexanoic acid
Systematic name (OpenEye OEToolkits) (4R,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-prop-2-ynyl-hexanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O
SMILES (CACTVS) N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O
Stereo SMILES (OpenEye) C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O
InChI descriptor InChI=1/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1/f/h18H
InChIKey descriptor LBVTXTJVEPPIKK-LWJOLFKZDN

Status Information

Last modified 2009-01-07
Created 1999-07-08
Release status REL
Model PDB code 1FQ4
Processing site EBI