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

A1JIC

Summary

Name:	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-(piperidin-4-ylmethyl)-~{N}-[(2,5,6-trimethylpyridin-3-yl)methyl]butane-1-sulfonamide
Formula:	C33 H45 N7 O3 S
Formal charge:	0
Formula weight:	619.82 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-(piperidin-4-ylmethyl)-~{N}-[(2,5,6-trimethylpyridin-3-yl)methyl]butane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C33H45N7O3S/c1-22-9-11-30(12-10-22)40-27(6)31-26(5)36-39(33(41)32(31)37-40)17-7-8-18-44(42,43)38(20-28-13-15-34-16-14-28)21-29-19-23(2)24(3)35-25(29)4/h9-12,19,28,34H,7-8,13-18,20-21H2,1-6H3
InChIKey	InChI	1.06	DXWVNSUUFIVBBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)n2nc3C(=O)N(CCCC[S](=O)(=O)N(CC4CCNCC4)Cc5cc(C)c(C)nc5C)N=C(C)c3c2C
SMILES	CACTVS	3.385	Cc1ccc(cc1)n2nc3C(=O)N(CCCC[S](=O)(=O)N(CC4CCNCC4)Cc5cc(C)c(C)nc5C)N=C(C)c3c2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(c3c(n2)C(=O)N(N=C3C)CCCCS(=O)(=O)N(Cc4cc(c(nc4C)C)C)CC5CCNCC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(c3c(n2)C(=O)N(N=C3C)CCCCS(=O)(=O)N(Cc4cc(c(nc4C)C)C)CC5CCNCC5)C

257179

PDB entries from 2026-07-29

PDB statistics

PDBj update info

Contact PDBj

numon