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

6H4

Summary

Name:	N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Formula:	C24 H25 Cl N6 O2
Formal charge:	0
Formula weight:	464.947 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
OpenEye OEToolkits	2.0.4	~{N}-[2-[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(\C=C)=O)n4
InChI	InChI	1.03	InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKey	InChI	1.03	WOQNVLPDIGPVKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl
SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl

223790

数据于2024-08-14公开中

PDB statistics

PDBj update info

Contact PDBj

numon