Chemical Components in the PDB

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DAT : Summary

Code

DAT

One-letter code

X

Molecule name

2'-DEOXYADENOSINE-5'-DIPHOSPHATE

Synonyms

DADP

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxyadenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C10 H15 N5 O9 P2

Formal charge

0

Molecular weight

411.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

IUPAC InChI key

DAEAPNUQQAICNR-RRKCRQDMSA-N
DAT

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned