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

V80

Summary

Name:	4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
Formula:	C17 H22 F2 N4
Formal charge:	0
Formula weight:	320.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
OpenEye OEToolkits	2.0.7	4-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-6-methyl-pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
InChI	InChI	1.06	InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)
InChIKey	InChI	1.06	VWQYXRPMXXUGAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
SMILES	CACTVS	3.385	CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon