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BioLiP

PDB CCD ID: WQ3
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl N3 O4
InChI: InChI=1S/C16H14ClN3O4/c1-8-18-15(24-20-8)12-6-5-9(17)7-13(12)19-14(21)10-3-2-4-11(10)16(22)23/h5-7H,2-4H2,1H3,(H,19,21)(H,22,23)
InChIKey: ITTMFAALHYWDBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)O)Cl
ACDLabs 12.01Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCCC=1C(=O)O
CACTVS 3.385Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C3=C(CCC3)C(O)=O
Name:2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic 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).
  • 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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