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Summary Geometry Related PDB entries

A0H

Summary

Name:	N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Formula:	C24 H25 Cl N6 O3 S
Formal charge:	0
Formula weight:	513.012 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
OpenEye OEToolkits	1.6.1	N-[[3-[3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-d]pyrazin-6-yl]phenyl]methyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(NCc1cccc(c1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5)C
SMILES_CANONICAL	CACTVS	3.352	C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2
SMILES	CACTVS	3.352	C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl
SMILES	OpenEye OEToolkits	1.6.1	CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl
InChI	InChI	1.03	InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29)
InChIKey	InChI	1.03	BHSRVQWRAVCUOG-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

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