SEQ2FUN

BioLiP

PDB CCD ID: A1BSZ
Number of entries in BioLiP: 1
Chemical formula: C14 H18 Br N3 O3
InChI: InChI=1S/C14H18BrN3O3/c1-21-14-10(5-11(15)7-17-14)6-12(19)18-4-2-3-9(8-18)13(16)20/h5,7,9H,2-4,6,8H2,1H3,(H2,16,20)/t9-/m0/s1
InChIKey: ZJPNDTHCVMYTGE-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(Cc1cc(Br)cnc1OC)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ncc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1c(cc(cn1)Br)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0COc1c(cc(cn1)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N
Name:(3S)-1-[(5-bromo-2-methoxypyridin-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).