SEQ2FUN

BioLiP

PDB CCD ID: K0V
Number of entries in BioLiP: 9
Chemical formula: C12 H22 N2 O3
InChI: InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKey: YNDIZCMKDPECRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
ACDLabs 12.01N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC
Name:methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
ChEMBL: CHEMBL1469026
ZINC: ZINC000000800871
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).