Chemical Components in the PDB

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2B1 : Summary

Code

2B1

One-letter code

X

Molecule name

(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [4-[[(E)-1,3-benzothiazol-2-yldiazenyl]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C15 H15 N4 O5 P S

Formal charge

0

Molecular weight

394.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O

IUPAC InChI

InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+

IUPAC InChI key

IRSQGYHNYSBCCK-HTXNQAPBSA-N
2B1

wwPDB Information

Atom count

41 (26 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