SEQ2FUN

BioLiP

PDB CCD ID: A1IOO
Number of entries in BioLiP: 4
Chemical formula: C19 H16 Br N O3
InChI: InChI=1S/C19H16BrNO3/c1-12-15(8-10-18(22)23)16-11-14(20)7-9-17(16)21(12)19(24)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,22,23)
InChIKey: JNJZEKLLVASXOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1n(C(=O)c2ccccc2)c3ccc(Br)cc3c1CCC(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c2cc(ccc2n1C(=O)c3ccccc3)Br)CCC(=O)O
Name:3-[5-bromanyl-2-methyl-1-(phenylcarbonyl)indol-3-yl]propanoic acid
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).