Chemical Components in the PDB

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2B9 : Summary

Code

2B9

One-letter code

X

Molecule name

[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(4Z)-6-methyl-5-oxidanyl-4-[[(E)-pyridin-4-ylcarbonyldiazenyl]methylidene]-1H-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C14 H15 N4 O6 P

Formal charge

0

Molecular weight

366.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O
SMILES CACTVS 3.385 CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+

IUPAC InChI key

GXGBRTHJGGLQAZ-UMMCPOKDSA-N
2B9

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-18

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned