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Summary Geometry Related PDB entries

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Summary

Name:	[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
Formula:	C17 H22 N2 O2
Formal charge:	0
Formula weight:	286.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
OpenEye OEToolkits	1.9.2	[4-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-1H-indol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3
InChI	InChI	1.03	InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3
InChIKey	InChI	1.03	HBSLSZOJAXYBQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
SMILES	CACTVS	3.385	Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO

227344

數據於2024-11-13公開中

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