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Summary Geometry Related PDB entries

LXU

Summary

Name:	(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:	C18 H17 N5 O S
Formal charge:	0
Formula weight:	351.425 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17N5OS/c1-18(8-2-3-13-14(18)12(9-19)15(21)25-13)17-22-16(23-24-17)10-4-6-11(20)7-5-10/h4-7H,2-3,8,20-21H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	OTYSTCZFARVMKT-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
SMILES	CACTVS	3.385	C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N

222624

数据于2024-07-17公开中

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