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BioLiP

PDB CCD ID: 3U5
Number of entries in BioLiP: 1
Chemical formula: C19 H13 N5 S
InChI: InChI=1S/C19H13N5S/c20-19-22-10-17(25-19)12-5-6-16-14(8-12)18(24-23-16)13-7-11-3-1-2-4-15(11)21-9-13/h1-10H,(H2,20,22)(H,23,24)
InChIKey: GQCHSJRNLCGUAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc(cn1)c2ccc3n[nH]c(c4cnc5ccccc5c4)c3c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)c3c4cc(ccc4n[nH]3)c5cnc(s5)N
ACDLabs 12.01n1cc(sc1N)c5cc4c(c2cc3ccccc3nc2)nnc4cc5
Name:5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine
ChEMBL: CHEMBL3394059
ZINC: ZINC000215992697
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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