SEQ2FUN

BioLiP

PDB CCD ID: PK9
Number of entries in BioLiP: 2
Chemical formula: C17 H27 N3 O3
InChI: InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKey: LDXDSDSWWMTDPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
ACDLabs 12.01O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1
Name:tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate
ChEMBL: CHEMBL3814075
ZINC: ZINC000121986305
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).