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Summary Geometry Related PDB entries

A1CCX

Summary

Name:	(3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
Formula:	C20 H19 N3 O2 S
Formal charge:	0
Formula weight:	365.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
OpenEye OEToolkits	3.1.0.0	3,4-dihydro-1~{H}-isoquinolin-2-yl-[2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc(Nc2nc(cs2)C(=O)N2Cc3ccccc3CC2)cc1
InChI	InChI	1.06	InChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22)
InChIKey	InChI	1.06	NTXBDULODNTCKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1
SMILES	CACTVS	3.385	COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C3
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C3

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