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BioLiP

PDB CCD ID: PVV
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O3 S
InChI: 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: GGTAOAOMAPVDLB-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC
OpenEye OEToolkits 2.0.7C[C@]1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3
ACDLabs 12.01c32c(C(CC(Nc1nccs1)=O)(C)NCC2)cc(c(c3)OC)OC
OpenEye OEToolkits 2.0.7CC1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3nccs3
CACTVS 3.385COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1OC
Name:2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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