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Summary Geometry Related PDB entries

PVV

Summary

Name:	2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
Formula:	C17 H21 N3 O3 S
Formal charge:	0
Formula weight:	347.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.7	2-[(1~{R})-6,7-dimethoxy-1-methyl-3,4-dihydro-2~{H}-isoquinolin-1-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c32c(C(CC(Nc1nccs1)=O)(C)NCC2)cc(c(c3)OC)OC
InChI	InChI	1.03	InChI=1S/C17H21N3O3S/c1-17(10-15(21)20-16-18-6-7-24-16)12-9-14(23-3)13(22-2)8-11(12)4-5-19-17/h6-9,19H,4-5,10H2,1-3H3,(H,18,20,21)/t17-/m1/s1
InChIKey	InChI	1.03	GGTAOAOMAPVDLB-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3

222415

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