SEQ2FUN

BioLiP

PDB CCD ID: YP3
Number of entries in BioLiP: 1
Chemical formula: C17 H13 Br N2 O2
InChI: InChI=1S/C17H13BrN2O2/c18-13-4-6-16(21)14(9-13)17(22)20-10-11-3-5-15-12(8-11)2-1-7-19-15/h1-9,21H,10H2,(H,20,22)
InChIKey: YSZSLARXPSZHMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(c(O)cc1)C(=O)NCc1ccc2ncccc2c1
OpenEye OEToolkits 2.0.7c1cc2cc(ccc2nc1)CNC(=O)c3cc(ccc3O)Br
CACTVS 3.385Oc1ccc(Br)cc1C(=O)NCc2ccc3ncccc3c2
Name:5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide
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).