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Summary Geometry Related PDB entries

A1I1P

Summary

Name:	(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:	C22 H24 N6 O S
Formal charge:	0
Formula weight:	420.531 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H24N6OS/c1-22(7-3-6-17-18(22)16(13-23)19(24)30-17)21-26-20(27-29-21)14-4-2-5-15(12-14)28-10-8-25-9-11-28/h2,4-5,12,25H,3,6-11,24H2,1H3/t22-/m0/s1
InChIKey	InChI	1.06	HUFYCADDKXKQNG-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
SMILES	CACTVS	3.385	C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5

248335

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