SEQ2FUN

BioLiP

PDB CCD ID: B7W
Number of entries in BioLiP: 4
Chemical formula: C18 H14 N4
InChI: InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
InChIKey: YWOJRGRRNWQSOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4
Name:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
ChEMBL: CHEMBL2152265
ZINC: ZINC000095573598
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).