Chemical Components in the PDB

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9YN : Summary

Code

9YN

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide

Formula

C16 H25 N7 O4

Formal charge

0

Molecular weight

379.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N

IUPAC InChI

InChI=1S/C16H25N7O4/c1-7(2)3-8(17)15(26)22-10-12(25)9(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t8-,9+,10+,12+,16+/m0/s1

IUPAC InChI key

NMAIYRCXMINABF-GBPQWNHNSA-N
9YN

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-03

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned