SEQ2FUN

BioLiP

PDB CCD ID: A1B47
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O2
InChI: InChI=1S/C15H19N3O2/c1-2-13-11(5-3-7-17-13)9-14(19)18-8-4-6-12(10-18)15(16)20/h2-3,5,7,12H,1,4,6,8-10H2,(H2,16,20)/t12-/m0/s1
InChIKey: LWVTYFMYDOBVLG-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C=Cc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0C=Cc1c(cccn1)CC(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=C(Cc1cccnc1C=C)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2C=C
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C=C
Name:(3S)-1-[(2-ethenylpyridin-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).