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Summary Geometry Related PDB entries

GI0

Summary

Name:	3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
Formula:	C21 H26 N6 O S
Formal charge:	0
Formula weight:	410.536 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25)
InChIKey	InChI	1.06	NMLXMNVJOHDFQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C
SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c[nH]nc1CN2CCN(CC2)c3nc(cs3)c4c5c(c([nH]4)C)C(=O)CCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c[nH]nc1CN2CCN(CC2)c3nc(cs3)c4c5c(c([nH]4)C)C(=O)CCC5

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