H1R Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H1R

(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

Created:	2020-10-20
Last modified:	2021-08-25

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1 entries where H1R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Formula	C24 H27 F2 N O3
Molecular Weight	415.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
Canonical SMILES	CACTVS	3.385	COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3(CCN(CC3)Cc4cccc(c4)F)F
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)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	BVXQHSRGCUOBMQ-SFHVURJKSA-N

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