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Summary Geometry PCM/PTM Related PDB entries

A1C66

Summary

Name:	N-[(3M)-3-{5-chloro-2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
Formula:	C26 H27 Cl N6 O2
Formal charge:	0
Formula weight:	490.985 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(3M)-3-{5-chloro-2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[5-chloranyl-2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)Nc1cc2c(cc1)c(cn2C)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C26H27ClN6O2/c1-3-24(34)29-18-6-9-20-21(16-32(2)23(20)14-18)25-22(27)15-28-26(31-25)30-17-4-7-19(8-5-17)33-10-12-35-13-11-33/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKey	InChI	1.06	NXNHFUXTSXLWDY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3nc(Nc4ccc(cc4)N5CCOCC5)ncc3Cl
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3nc(Nc4ccc(cc4)N5CCOCC5)ncc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)Cl)C

254587

PDB entries from 2026-06-03

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