Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3L6 : Summary

Code

3L6

One-letter code

X

Molecule name

(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
OpenEye OEToolkits 1.7.6 2-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-(3-azanylpropyl)amino]ethylphosphonic acid

Formula

C12 H22 N7 O4 P

Formal charge

0

Molecular weight

359.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N
SMILES CACTVS 3.385 NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)

IUPAC InChI key

JXSWXCFQTAYPAJ-UHFFFAOYSA-N
3L6

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-11

Last modified at

2015-01-02

Status

Released

Obsoleted

Not Assigned