SEQ2FUN

BioLiP

PDB CCD ID: 3OO
Number of entries in BioLiP: 2
Chemical formula: C14 H21 Br N2 O
InChI: InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
InChIKey: XUFUVCIZFNREBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)NCCCNC(=O)c1cccc(c1)Br
CACTVS 3.385CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
Name:3-bromo-N-[3-(tert-butylamino)propyl]benzamide
ChEMBL: CHEMBL4172977
ZINC: ZINC000212414581
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).