English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

2B6

Summary

Name:	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C16 H15 N4 O6 P S
Formal charge:	0
Formula weight:	422.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits	1.7.6	[4-[[(E)-1,3-benzothiazol-2-ylcarbonyldiazenyl]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/C(=O)c2nc3ccccc3s2)C
InChI	InChI	1.03	InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+
InChIKey	InChI	1.03	GUGJKPFDBSWCQD-CZIZESTLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3s2)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CN=NC(=O)c2nc3ccccc3s2)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon