SEQ2FUN

BioLiP

PDB CCD ID: TCF
Number of entries in BioLiP: 2
Chemical formula: C9 H10 Br N O
InChI: InChI=1S/C9H10BrNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H2,11,12)
InChIKey: MSYVIHNLCVUBFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)CCC(=O)N
OpenEye OEToolkits 1.6.1c1cc(ccc1CCC(=O)N)Br
CACTVS 3.352NC(=O)CCc1ccc(Br)cc1
Name:3-(4-BROMOPHENYL)PROPANAMIDE;
PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE
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).