SEQ2FUN

BioLiP

PDB CCD ID: KC0
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br N2
InChI: InChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
InChIKey: QPEAZVAMEMXQHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CC#N
CACTVS 3.385Brc1ccc2[nH]cc(CC#N)c2c1
Name:2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile
ChEMBL: CHEMBL5184713
ZINC: ZINC000026894206
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).