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BioLiP

PDB CCD ID: 06N
Number of entries in BioLiP: 3
Chemical formula: C13 H14 N4 O S
InChI: InChI=1S/C13H14N4OS/c1-2-7-14-12-16-17-11(8-15-13(17)19-12)9-3-5-10(18)6-4-9/h3-6,8,18H,2,7H2,1H3,(H,14,16)
InChIKey: CEHVGUOOKBVMCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNc1sc2ncc(n2n1)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7CCCNc1nn2c(cnc2s1)c3ccc(cc3)O
Name:4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
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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