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

BI9

Summary

Name:	2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
Formula:	C23 H25 Cl N6 O3
Formal charge:	0
Formula weight:	468.936 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-N-methylbenzamide
OpenEye OEToolkits	1.5.0	2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]-N-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
SMILES	CACTVS	3.341	CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
InChI	InChI	1.03	InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKey	InChI	1.03	UYJNQQDJUOUFQJ-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon