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Summary Geometry Related PDB entries

A1IWD

Summary

Name:	4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-[2-(3-ethylphenyl)ethyl]-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide
Formula:	C34 H46 N6 O3 S
Formal charge:	0
Formula weight:	618.832 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}-[2-(3-ethylphenyl)ethyl]-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H46N6O3S/c1-5-28-9-8-10-29(23-28)17-21-38(24-30-15-18-35-19-16-30)44(42,43)22-7-6-20-39-34(41)33-32(26(3)36-39)27(4)40(37-33)31-13-11-25(2)12-14-31/h8-14,23,30,35H,5-7,15-22,24H2,1-4H3
InChIKey	InChI	1.06	QHFTYTSBWBJCGY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cccc(CCN(CC2CCNCC2)[S](=O)(=O)CCCCN3N=C(C)c4c(C)n(nc4C3=O)c5ccc(C)cc5)c1
SMILES	CACTVS	3.385	CCc1cccc(CCN(CC2CCNCC2)[S](=O)(=O)CCCCN3N=C(C)c4c(C)n(nc4C3=O)c5ccc(C)cc5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cccc(c1)CCN(CC2CCNCC2)S(=O)(=O)CCCCN3C(=O)c4c(c(n(n4)c5ccc(cc5)C)C)C(=N3)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1cccc(c1)CCN(CC2CCNCC2)S(=O)(=O)CCCCN3C(=O)c4c(c(n(n4)c5ccc(cc5)C)C)C(=N3)C

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