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BioLiP

PDB CCD ID: P6I
Number of entries in BioLiP: 4
Chemical formula: C23 H19 Cl N2 O S2
InChI: InChI=1S/C23H19ClN2OS2/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3
InChIKey: CEQRNFLEHMXIOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CSc1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
ACDLabs 12.01Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(SC)cc2)sc1
Name:N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]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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