Chemical Components in the PDB

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AHZ : Summary

Code

AHZ

One-letter code

X

Molecule name

ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[({[2-(2-carboxylato-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine
OpenEye OEToolkits 1.5.0 5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylate

Formula

C17 H19 N6 O12 P2 S

Formal charge

-3

Molecular weight

593.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
SMILES CACTVS 3.385 Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C([O-])=O
SMILES OpenEye OEToolkits 1.7.5 Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.5 Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1

IUPAC InChI key

VGXBGQACJQRWLV-LKGUXBDMSA-K
AHZ

wwPDB Information

Atom count

57 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-09

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned