SEQ2FUN

BioLiP

PDB CCD ID: A1JG8
Number of entries in BioLiP: 2
Chemical formula: C12 H10 Cl N5 O2
InChI: InChI=1S/C12H10ClN5O2/c1-20-10(19)6-18-5-9(16-17-18)11-7-2-3-14-12(7)15-4-8(11)13/h2-5H,6H2,1H3,(H,14,15)
InChIKey: NOOIPQAWJDLJNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)Cn1cc(nn1)c2c3cc[nH]c3ncc2Cl
CACTVS 3.385COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
Name:methyl 2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).