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BioLiP

PDB CCD ID: HDI
Number of entries in BioLiP: 6
Chemical formula: C12 H13 N O4
InChI: InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKey: AIXMJTYHQHQJLU-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2
CACTVS 3.341COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0COC(=O)CC1CC(=NO1)c2ccc(cc2)O
ACDLabs 10.04O=C(OC)CC2ON=C(c1ccc(O)cc1)C2
OpenEye OEToolkits 1.5.0COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O
Name:3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
ChEMBL: CHEMBL211769
DrugBank: DB07888
ZINC: ZINC000100036051
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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