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Summary Geometry Related PDB entries

KMD

Summary

Name:	6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H28 F N3
Formal charge:	0
Formula weight:	341.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[3-fluoranyl-5-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc(C)cc(CCc1cc(F)cc(c1)CCC2CCCN2C)n3)N
InChI	InChI	1.03	InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m0/s1
InChIKey	InChI	1.03	LLEZATCTDGWSJC-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES	CACTVS	3.385	CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3CCCN3C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3C

222624

数据于2024-07-17公开中

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