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BioLiP

PDB CCD ID: AT1
Number of entries in BioLiP: 5
Chemical formula: C11 H19 N2 O7 P
InChI: InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKey: AGSOOCUNMTYPSE-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N
ACDLabs 10.04O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
CACTVS 3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
Name:(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
ChEMBL: CHEMBL594840
DrugBank: DB02347
ZINC: ZINC000002047684
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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