Chemical Components in the PDB

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3YQ : Summary

Code

3YQ

One-letter code

X

Molecule name

{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [[(3-methylpyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

Formula

C7 H12 N2 O6 P2

Formal charge

0

Molecular weight

282.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O
SMILES CACTVS 3.385 Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)

IUPAC InChI key

NAIJOBGUXRHQJW-UHFFFAOYSA-N
3YQ

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-11

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned