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

YJJ

Summary

Name:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:	C26 H24 Cl N7 O4
Formal charge:	0
Formula weight:	533.966 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(5-chloranyl-2-morpholin-4-yl-pyridin-4-yl)-2-[5-(3-cyano-5-methyl-4-oxidanyl-phenyl)-3-methyl-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(C)C(=O)c12
InChI	InChI	1.03	InChI=1S/C26H24ClN7O4/c1-15-7-16(8-17(10-28)24(15)36)18-12-34(25-23(18)26(37)32(2)14-30-25)13-22(35)31-20-9-21(29-11-19(20)27)33-3-5-38-6-4-33/h7-9,11-12,14,36H,3-6,13H2,1-2H3,(H,29,31,35)
InChIKey	InChI	1.03	WWIDJSKICASXQS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O
SMILES	CACTVS	3.385	CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)CC(=O)Nc4cc(ncc4Cl)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)CC(=O)Nc4cc(ncc4Cl)N5CCOCC5

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon