SEQ2FUN

BioLiP

PDB CCD ID: A1BO1
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N3 O2
InChI: InChI=1S/C15H21N3O2/c1-11-5-2-3-6-12(11)9-17-15(20)18-8-4-7-13(10-18)14(16)19/h2-3,5-6,13H,4,7-10H2,1H3,(H2,16,19)(H,17,20)/t13-/m0/s1
InChIKey: XDPSLKIUHCZBTI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccccc1CNC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385Cc1ccccc1CNC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0Cc1ccccc1CNC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385Cc1ccccc1CNC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(NCc1ccccc1C)N1CCCC(C1)C(N)=O
Name:(3S)-N~1~-[(2-methylphenyl)methyl]piperidine-1,3-dicarboxamide
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).