Chemical Components in the PDB

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ZZC : Summary

Code

ZZC

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate

Formula

C15 H21 N5 O13 P2

Formal charge

-2

Molecular weight

541.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.6.1 CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O
Canonical SMILES CACTVS 3.352 CC(=O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=O)[C@@H]([C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O

IUPAC InChI

InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1

IUPAC InChI key

IZTPERUWNZCNNH-GHVQHMAVSA-L
ZZC

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned