BioLiP

PDB

BioLiP

PDB CCD ID:

DA3

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C1=NOC(CC(C(=O)O)N)C1
OpenEye OEToolkits 1.5.0	C1C(ON=C1C(=O)O)CC(C(=O)O)N
CACTVS 3.341	N[C@@H](C[C@H]1CC(=NO1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1[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, 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).