SEQ2FUN

BioLiP

PDB CCD ID: A1B5J
Number of entries in BioLiP: 2
Chemical formula: C13 H16 Cl N3 O2
InChI: InChI=1S/C13H16ClN3O2/c14-12-9(3-1-5-16-12)7-11(18)17-6-2-4-10(8-17)13(15)19/h1,3,5,10H,2,4,6-8H2,(H2,15,19)/t10-/m0/s1
InChIKey: MVRLSGDTKPBMCQ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2Cl
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)Cl)CC(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=C(Cc1cccnc1Cl)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2Cl
Name:(3S)-1-[(2-chloropyridin-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).