BioLiP

PDB

BioLiP

PDB CCD ID:

HDI

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2
CACTVS 3.341	COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	COC(=O)CC1CC(=NO1)c2ccc(cc2)O
ACDLabs 10.04	O=C(OC)CC2ON=C(c1ccc(O)cc1)C2
OpenEye OEToolkits 1.5.0	COC(=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, Lydia 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).