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BioLiP

PDB CCD ID: 3U6
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N6 S
InChI: InChI=1S/C20H20N6S/c21-20-26-25-19(27-20)12-8-9-16-14(10-12)15(11-22-16)17-6-3-7-18(24-17)23-13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2,(H2,21,26)(H,23,24)
InChIKey: LYSVYDGAEVIKAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2
ACDLabs 12.01n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4CCCC4)ccc5)N
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N
Name:6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine
ChEMBL: CHEMBL3394069
ZINC: ZINC000204769688
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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