PDB Chemical Component PM8

Ideal Model

Chemical Description

Name S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE
Formula C21 H41 N2 O7 P S
Formal charge 0
Molecular weight 496.598 g/mol
Component type NON-POLYMER

Chemical features

Atom count 73
Chiral atom count 2
Chiral atoms P24 C32
Bond count 72
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxido)phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] decanethioate
Systematic name (OpenEye OEToolkits) [(3R)-4-[[3-(2-decanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](O)=O
SMILES (CACTVS) CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
Stereo SMILES (OpenEye) CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
InChI descriptor InChI=1/C21H41N2O7PS/c1-4-5-6-7-8-9-10-11-18(25)32-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-30-31(28)29/h19,26,31H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)/t19-/m0/s1/f/h22-23,28H
InChIKey descriptor BPRKYNVKIAROET-VWBGBPQCDP

Status Information

Last modified 2008-10-14
Created 2005-12-19
Release status REL
Model PDB code 2FAE
Processing site RCSB