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6NR : Summary

Code

6NR

One-letter code

X

Molecule name

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Formula

C16 H20 N6 O5 S

Formal charge

0

Molecular weight

408.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C#N
Canonical SMILES CACTVS 3.385 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N

IUPAC InChI

InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1

IUPAC InChI key

XLTWYAYAFLGUEQ-OPYVMVOTSA-N
6NR

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-11

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned