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

JLJ

Summary

Name:	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
Formula:	C17 H18 N4 O2
Formal charge:	0
Formula weight:	310.35 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
OpenEye OEToolkits	1.7.6	4-[(4-methoxypyrimidin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2
InChI	InChI	1.03	InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)
InChIKey	InChI	1.03	VFPQRVJYEMSZLR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
SMILES	CACTVS	3.370	COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C
SMILES	OpenEye OEToolkits	1.7.6	CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon