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BioLiP

PDB CCD ID: W6M
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N3 O4
InChI: InChI=1S/C12H11N3O4/c1-7-14-10(19-15-7)6-13-11(16)8-3-2-4-9(5-8)12(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
InChIKey: MSLQEHYKFTUMQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2
OpenEye OEToolkits 2.0.7Cc1nc(on1)CNC(=O)c2cccc(c2)C(=O)O
CACTVS 3.385Cc1noc(CNC(=O)c2cccc(c2)C(O)=O)n1
Name:3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
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)(download the PDF file).
  • 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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