English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KMV

Summary

Name:	6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C18 H19 F2 N3
Formal charge:	0
Formula weight:	315.36 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[2,3-bis(fluoranyl)-5-[3-(methylamino)prop-1-ynyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N
InChI	InChI	1.03	InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)
InChIKey	InChI	1.03	VPIZCATWBQGZCY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC

218853

건을2024-04-24부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon