Chemical Components in the PDB

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KY2 : Summary

Code

KY2

One-letter code

X

Molecule name

1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine

Formula

C17 H30 N10 O3

Formal charge

0

Molecular weight

422.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CCCNC(=N)N)O)O)N
Canonical SMILES CACTVS 3.385 NCCCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C17H30N10O3/c18-3-1-5-26(6-2-4-22-17(20)21)7-10-12(28)13(29)16(30-10)27-9-25-11-14(19)23-8-24-15(11)27/h8-10,12-13,16,28-29H,1-7,18H2,(H2,19,23,24)(H4,20,21,22)/t10-,12-,13-,16-/m1/s1

IUPAC InChI key

ALBPVVFHRWZNEG-XNIJJKJLSA-N
KY2

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-04

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned