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BioLiP

PDB CCD ID: A1BCH
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Br F N3 O2
InChI: InChI=1S/C16H13BrFN3O2/c1-10(11-5-6-12(17)13(18)8-11)16-19-14(20-23-16)9-21-7-3-2-4-15(21)22/h2-8,10H,9H2,1H3/t10-/m1/s1
InChIKey: MLFBKVSUVBBPBQ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O
CACTVS 3.385C[CH](c1onc(CN2C=CC=CC2=O)n1)c3ccc(Br)c(F)c3
CACTVS 3.385C[C@H](c1onc(CN2C=CC=CC2=O)n1)c3ccc(Br)c(F)c3
ACDLabs 14.52Brc1ccc(cc1F)C(C)c1nc(CN2C=CC=CC2=O)no1
OpenEye OEToolkits 3.1.0.0CC(c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O
Name:1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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