Chemical Components in the PDB

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SV2 : Summary

Code

SV2

One-letter code

X

Molecule name

[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

Formula

C11 H19 N5 O9 P2

Formal charge

0

Molecular weight

427.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N
SMILES CACTVS 3.370 NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O)N
Canonical SMILES CACTVS 3.370 NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O)N

IUPAC InChI

InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)

IUPAC InChI key

VGXYLSOVNUSSKA-UHFFFAOYSA-N
SV2

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-20

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned