SEQ2FUN

BioLiP

PDB CCD ID: 45M
Number of entries in BioLiP: 1
Chemical formula: C11 H12 Br N3 O
InChI: InChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)
InChIKey: QKAHAXIACNFPOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NNC2=NCCC2)Br
ACDLabs 12.01O=C(NNC1=NCCC1)c2ccc(Br)cc2
CACTVS 3.385Brc1ccc(cc1)C(=O)NNC2=NCCC2
Name:4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
ChEMBL: CHEMBL1373440
ZINC: ZINC000004070898
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).