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BioLiP

PDB CCD ID: K6S
Number of entries in BioLiP: 10
Chemical formula: C17 H28 N2 O
InChI: InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)
InChIKey: CNTJLQUUYDXEFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
Name:N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
ChEMBL: CHEMBL4170666
ZINC: ZINC000261086029
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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