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BioLiP Library

PDB CCD ID: 8DS
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl2 N2 O S
InChI: InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21)
InChIKey: QRJZINDCUNBUGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl
CACTVS 3.385Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
Name:4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide
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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