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Summary Geometry Related PDB entries

KLA

Summary

Name:	6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C20 H25 F2 N3
Formal charge:	0
Formula weight:	345.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F
InChI	InChI	1.03	InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1
InChIKey	InChI	1.03	PNHNZORGNQGMRR-ZWKOTPCHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1
SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3C[CH](F)CN3)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3)F

222624

數據於2024-07-17公開中

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