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Summary Geometry Related PDB entries

2B1

Summary

Name:	(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C15 H15 N4 O5 P S
Formal charge:	0
Formula weight:	394.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	IRSQGYHNYSBCCK-HTXNQAPBSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)O

219140

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