SEQ2FUN

BioLiP

PDB CCD ID: A1BSN
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O2
InChI: InChI=1S/C14H19N3O2/c1-10-7-11(4-5-16-10)8-13(18)17-6-2-3-12(9-17)14(15)19/h4-5,7,12H,2-3,6,8-9H2,1H3,(H2,15,19)/t12-/m0/s1
InChIKey: MJQJNTRPVVBPCI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Cc1ccnc(C)c1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0Cc1cc(ccn1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385Cc1cc(CC(=O)N2CCC[CH](C2)C(N)=O)ccn1
OpenEye OEToolkits 3.1.0.0Cc1cc(ccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385Cc1cc(CC(=O)N2CCC[C@@H](C2)C(N)=O)ccn1
Name:(3S)-1-[(2-methylpyridin-4-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).