Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

AGV : Summary

Code

AGV

One-letter code

X

Molecule name

(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6 (2R,3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

Formula

C12 H17 N5 O3

Formal charge

0

Molecular weight

279.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC3N(Cc2cnc1c2ncnc1N)CC(O)C3O
SMILES CACTVS 3.370 Nc1ncnc2c(CN3C[CH](O)[CH](O)[CH]3CO)c[nH]c12
SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3CO)O)O
Canonical SMILES CACTVS 3.370 Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@@H]([C@H]3CO)O)O

IUPAC InChI

InChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/t7-,8+,11-/m1/s1

IUPAC InChI key

RCLRGJMFVIDWTM-VHSKPIJISA-N
AGV

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-06

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned