SEQ2FUN

BioLiP

PDB CCD ID: A1B1E
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O3
InChI: InChI=1S/C14H19N3O3/c1-20-12(10-4-2-6-16-8-10)14(19)17-7-3-5-11(9-17)13(15)18/h2,4,6,8,11-12H,3,5,7,9H2,1H3,(H2,15,18)/t11-,12-/m0/s1
InChIKey: OGJQECZREBVMTE-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cccnc2
ACDLabs 14.52O=C(C(OC)c1cccnc1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0COC(c1cccnc1)C(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0CO[C@H](c1cccnc1)C(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cccnc2
Name:(3S)-1-[(2S)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide
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).