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BioLiP

PDB CCD ID: DA3
Number of entries in BioLiP: 1
Chemical formula: C7 H10 N2 O5
InChI: InChI=1S/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1
InChIKey: AUXNPKGXCSBLJK-IMJSIDKUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C1=NOC(CC(C(=O)O)N)C1
OpenEye OEToolkits 1.5.0C1C(ON=C1C(=O)O)CC(C(=O)O)N
CACTVS 3.341N[C@@H](C[C@H]1CC(=NO1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@@H](ON=C1C(=O)O)C[C@@H](C(=O)O)N
Name:(2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID
ChEMBL: CHEMBL199181
ZINC: ZINC000006761033
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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