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

6H3

Summary

Name:	N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
Formula:	C24 H28 Cl N7 O
Formal charge:	0
Formula weight:	465.978 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)amino]phenyl}propanamide
OpenEye OEToolkits	2.0.4	~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
InChI	InChI	1.03	InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKey	InChI	1.03	IIMJCIGRKJCCHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
SMILES	CACTVS	3.385	CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
SMILES	OpenEye OEToolkits	2.0.4	CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon