SEQ2FUN

BioLiP

PDB CCD ID: A1BPL
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N3 O3
InChI: InChI=1S/C14H19N3O3/c1-20-12-7-3-2-6-11(12)16-14(19)17-8-4-5-10(9-17)13(15)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,18)(H,16,19)/t10-/m0/s1
InChIKey: IQHVDKFVLUCUBM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Nc1ccccc1OC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385COc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1NC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385COc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O
Name:(3S)-N~1~-(2-methoxyphenyl)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).