SEQ2FUN

BioLiP

PDB CCD ID: A1AAT
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c1-13-8-9-17(15-6-4-3-5-7-15)24(12-13)20(26)19(25)23-16-10-14(2)18(21)22-11-16/h3-7,10-11,13,17H,8-9,12H2,1-2H3,(H2,21,22)(H,23,25)/t13-,17+/m0/s1
InChIKey: NMFOHKBBJRAXGJ-SUMWQHHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccccc3)C
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccccc3)C
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccccc3
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccccc3
ACDLabs 12.01CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
Name:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
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).