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Summary Geometry Related PDB entries

370

Summary

Name:	4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
Formula:	C21 H23 N5 O2 S
Formal charge:	0
Formula weight:	409.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
OpenEye OEToolkits	1.7.6	2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
InChI	InChI	1.03	InChI=1S/C21H23N5O2S/c1-12-16(13(2)24-23-12)11-18-25-26-21(28-18)20-19(27-14-7-9-22-10-8-14)15-5-3-4-6-17(15)29-20/h3-6,14,22H,7-11H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	BSFSQCSQIOYTCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

227111

数据于2024-11-06公开中

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