Chemical Components in the PDB

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3ZO : Summary

Code

3ZO

One-letter code

X

Molecule name

2'-DEOXY-XANTHOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-2,3-dihydroxanthylic acid
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 N4 O8 P

Formal charge

0

Molecular weight

348.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n1cnc2c1NC(=O)NC2=O)CC3O
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1

IUPAC InChI key

RTWWRSBEQVIVBY-KVQBGUIXSA-N
3ZO

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned