SEQ2FUN

BioLiP

PDB CCD ID: A1I8O
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Cl N5
InChI: InChI=1S/C16H12ClN5/c17-13-8-19-16-12(6-7-18-16)15(13)14-10-22(21-20-14)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,19)
InChIKey: QVPAPBNNZKOWAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2cc(nn2)c3c4cc[nH]c4ncc3Cl
CACTVS 3.385Clc1cnc2[nH]ccc2c1c3cn(Cc4ccccc4)nn3
Name:5-chloranyl-4-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
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).