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Summary Geometry Related PDB entries

E20

Summary

Name:	1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
Synonyms:	E2020
Formula:	C24 H29 N O3
Formal charge:	0
Formula weight:	379.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
OpenEye OEToolkits	1.5.0	(2R)-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
SMILES_CANONICAL	CACTVS	3.341	COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
SMILES	CACTVS	3.341	COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
InChIKey	InChI	1.03	ADEBPBSSDYVVLD-HXUWFJFHSA-N

222624

數據於2024-07-17公開中

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