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BioLiP

PDB CCD ID: 499
Number of entries in BioLiP: 3
Chemical formula: C17 H12 N6 O
InChI: InChI=1S/C17H12N6O/c18-17-23-22-16(24-17)13-8-21-15-11(13)5-9(6-20-15)12-7-19-14-4-2-1-3-10(12)14/h1-8,19H,(H2,18,23)(H,20,21)
InChIKey: UQPVGCWCXPFUTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1nc(oc1c4cnc5ncc(c3c2ccccc2nc3)cc45)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)c3cc4c(c[nH]c4nc3)c5nnc(o5)N
CACTVS 3.385Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4c[nH]c5ccccc45
Name:5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
ZINC: ZINC000263621102
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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