Chemical Components in the PDB

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3L7 : Summary

Code

3L7

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
OpenEye OEToolkits 1.7.6 2-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[(E)-2-phosphonoethenoxy]ethyl]amino]ethylphosphonic acid

Formula

C13 H21 N5 O8 P2

Formal charge

0

Molecular weight

437.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
SMILES CACTVS 3.385 O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+

IUPAC InChI key

SGNFOZIWXPTVIN-SOFGYWHQSA-N
3L7

wwPDB Information

Atom count

49 (28 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