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Summary Geometry Related PDB entries

H0L

Summary

Name:	(2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Formula:	C24 H27 F2 N O3
Formal charge:	0
Formula weight:	415.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-3-5-19(25)6-4-16/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m1/s1
InChIKey	InChI	1.03	AEHZLLUTPCJFHO-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2C[C@H](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)C(=O)[C@H](C2)CC3(CCN(CC3)Cc4ccc(cc4)F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4ccc(cc4)F)F

222415

PDB entries from 2024-07-10

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