BioLiP

PDB

BioLiP

PDB CCD ID:

FV8

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O5

InChI:

InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1

InChIKey:

FCWIGDCVHNNXFS-RNCFNFMXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O
OpenEye OEToolkits 2.0.6	CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O
CACTVS 3.385	C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O
CACTVS 3.385	C[CH]1OC(=N[CH]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O

Name:

(4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide

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).