Chemical Components in the PDB

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3QE : Summary

Code

3QE

One-letter code

X

Molecule name

{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 2-[(2R)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid

Formula

C12 H21 N5 O9 P2

Formal charge

0

Molecular weight

441.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N
SMILES CACTVS 3.385 NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1

IUPAC InChI key

KFMQQVHVLQIQPE-MRVPVSSYSA-N
3QE

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

2014-10-07

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned