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

A1AG6

Summary

Name:	7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid
Formula:	C20 H20 Cl N3 O5 S
Formal charge:	0
Formula weight:	449.908 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid
OpenEye OEToolkits	2.0.7	7-[[3-chloranyl-4-(cyclobutylmethoxy)phenyl]sulfonylamino]-2-methyl-indazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C)nc21)C(=O)O
InChI	InChI	1.06	InChI=1S/C20H20ClN3O5S/c1-24-10-15-14(20(25)26)6-7-17(19(15)22-24)23-30(27,28)13-5-8-18(16(21)9-13)29-11-12-3-2-4-12/h5-10,12,23H,2-4,11H2,1H3,(H,25,26)
InChIKey	InChI	1.06	YQZJJRYTQVNURJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O
SMILES	CACTVS	3.385	Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2c(ccc(c2n1)NS(=O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2c(ccc(c2n1)NS(=O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon