SEQ2FUN

BioLiP

PDB CCD ID: OW9
Number of entries in BioLiP: 1
Chemical formula: C16 H11 N3 O
InChI: InChI=1S/C16H11N3O/c1-11-3-2-4-12(7-11)16(20)19-10-13(8-17)14-9-18-6-5-15(14)19/h2-7,9-10H,1H3
InChIKey: TZVOWHPCVPGQMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)C(=O)n2cc(c3c2ccnc3)C#N
CACTVS 3.385Cc1cccc(c1)C(=O)n2cc(C#N)c3cnccc23
Name:1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile
ChEMBL: CHEMBL4747003
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).