PDB Chemical Component SLU

Ideal Model

Chemical Description

Name 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
Formula C21 H18 N8 O8 S3
Formal charge 0
Molecular weight 606.611 g/mol
Component type NON-POLYMER

Chemical features

Atom count 58
Chiral atom count 4
Chiral atoms C22 C23 C24 C25
Bond count 63
Aromatic bond count 25

Chemical Identifiers

Systematic name (ACDLabs) 5'-O-({[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl}sulfamoyl)adenosine
Systematic name (OpenEye OEToolkits) [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl]sulfamate

Chemical Descriptors

Stereo SMILES (CACTVS) Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O
SMILES (CACTVS) Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[CH](O)[CH]3O
Stereo SMILES (OpenEye) c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
InChI descriptor InChI=1/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1/f/h28H,22H2
InChIKey descriptor LJLYTUYNVSHXQB-FSJMTMCGDQ

Status Information

Last modified 2008-10-14
Created 2005-09-06
Release status REL
Model PDB code 2D1S
Processing site RCSB