BioLiP

PDB

BioLiP

PDB CCD ID:

WE3

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O7

InChI:

InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1

InChIKey:

AINNQKIVZOTQBB-KGLIPLIRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc3)[N+]([O-])=O)OC2=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)O)O)C(=O)NC2C(OC2=O)Cc3ccc(cc3)[N+](=O)[O-]
CACTVS 3.385	Oc1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N+]([O-])=O)OC2=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)O)O)C(=O)N[C@H]2[C@H](OC2=O)Cc3ccc(cc3)[N+](=O)[O-]

Name:

~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide;
Obafluorin

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).