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BioLiP

PDB CCD ID: D25
Number of entries in BioLiP: 3
Chemical formula: C12 H9 N3 O
InChI: InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
InChIKey: SRSSTOPJERVMRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341[nH]1ccc(n1)c2onc(c2)c3ccccc3
ACDLabs 10.04n1oc(cc1c2ccccc2)c3nncc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)c3cc[nH]n3
Name:3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
ChEMBL: CHEMBL265720
DrugBank: DB07613
ZINC: ZINC000016052596
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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