Chemical Components in the PDB

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3GO : Summary

Code

3GO

One-letter code

X

Molecule name

4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
OpenEye OEToolkits 1.5.0 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile

Formula

C28 H26 N8 O4

Formal charge

0

Molecular weight

538.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
SMILES CACTVS 3.341 Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12
SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N

IUPAC InChI

InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1

IUPAC InChI key

DKJUQSPQYGQPBH-VBHAUSMQSA-N
3GO

wwPDB Information

Atom count

66 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned