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BioLiP Library

PDB CCD ID: 8Y1
Number of entries in BioLiP: 4
Chemical formula: C20 H19 N3 O S
InChI: InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1
InChIKey: XFQSGUURGVJNCH-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4cccnc4
CACTVS 3.385NC[CH](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
CACTVS 3.385NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
ACDLabs 12.01NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4
Name:6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
ChEMBL: CHEMBL5269564
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)(download the PDF file).
  • 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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