Chemical Components in the PDB

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R1Y : Summary

Code

R1Y

One-letter code

X

Molecule name

1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
OpenEye OEToolkits 2.0.7 1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

Formula

C8 H13 N5 O4

Formal charge

0

Molecular weight

243.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O
SMILES CACTVS 3.385 NC(=N)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.7 c1nc(nn1C2C(C(C(O2)CO)O)O)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)/N

IUPAC InChI

InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1

IUPAC InChI key

NHKZSTHOYNWEEZ-AFCXAGJDSA-N
R1Y

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-15

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned