Chemical Components in the PDB

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6WA : Summary

Code

6WA

One-letter code

X

Molecule name

3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid

Synonyms

9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid

Formula

C13 H22 N4 O7 P2

Formal charge

0

Molecular weight

408.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 2.0.5 c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 2.0.5 c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O

IUPAC InChI

InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24)

IUPAC InChI key

UJUSHVYEYJBIDB-UHFFFAOYSA-N
6WA

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned