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BioLiP

PDB CCD ID: 6JC
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N3 O
InChI: InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)
InChIKey: UKELRNSNPZHDOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cnc3[nH]ccc3c2
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)c2cc3cc[nH]c3nc2
ACDLabs 12.01c1(cc2ccnc2nc1)c3c(noc3C)C
Name:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]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)(download the PDF file).
  • 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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