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BioLiP

PDB CCD ID: JO6
Number of entries in BioLiP: 4
Chemical formula: C16 H11 Cl3 N4 S
InChI: InChI=1S/C16H11Cl3N4S/c1-8-10(18)7-11(19)16-21-14(22-23(8)16)4-5-15-20-12-6-9(17)2-3-13(12)24-15/h2-3,6-7H,4-5H2,1H3
InChIKey: CRLLFUHLFGZCBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl
CACTVS 3.385Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl
ACDLabs 12.01Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2cc(Cl)ccc2s1
Name:(4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
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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