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

A1JB0

Summary

Name:	4-[4-[[7-(azetidin-1-yl)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Synonyms:	HIINGPSSMGMGTI-UHFFFAOYSA-N
Formula:	C19 H21 N5 O7 S2
Formal charge:	0
Formula weight:	495.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[[7-(azetidin-1-yl)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21N5O7S2/c25-15-4-2-13(12-16(15)26)32(27,28)23-8-10-24(11-9-23)33(29,30)17-5-3-14(22-6-1-7-22)18-19(17)21-31-20-18/h2-5,12,25-26H,1,6-11H2
InChIKey	InChI	1.06	HIINGPSSMGMGTI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35
SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCC5)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCC5)O)O

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon