Chemical Components in the PDB

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CGY : Summary

Code

CGY

One-letter code

X

Molecule name

(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-[2,6-bis(azanyl)-5-[bis(oxidanyl)amino]pyridin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N4 O8 P

Formal charge

0

Molecular weight

352.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
SMILES CACTVS 3.385 Nc1nc(N)c(cc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)N(O)O
SMILES OpenEye OEToolkits 2.0.6 c1c(c(nc(c1N(O)O)N)N)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)N(O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(nc(c1N(O)O)N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1

IUPAC InChI key

VFFYYNDFZAMVIU-XLPZGREQSA-N
CGY

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-22

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned