SEQ2FUN

BioLiP

PDB CCD ID: K6P
Number of entries in BioLiP: 10
Chemical formula: C14 H21 I N2 O
InChI: InChI=1S/C14H21IN2O/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: YKQSWTFGSUNNEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)NCCCNC(=O)c1cccc(c1)I
CACTVS 3.385CC(C)(C)NCCCNC(=O)c1cccc(I)c1
ACDLabs 12.01N(C(c1cc(ccc1)I)=O)CCCNC(C)(C)C
Name:N-[3-(tert-butylamino)propyl]-3-iodobenzamide
ChEMBL: CHEMBL4160535
ZINC: ZINC000007596115
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).