BioLiP

PDB

BioLiP

PDB CCD ID:

A1EL6

Number of entries in BioLiP:

Chemical formula:

C23 H24 N2 O7

InChI:

InChI=1S/C23H24N2O7/c1-6-23(2,3)21(32-22(26)16-8-7-11-31-16)13-12-17(29-4)18-14(24-27)9-10-15(25-28)19(18)20(13)30-5/h6-12,21,24,27H,1H2,2-5H3/t21-/m1/s1

InChIKey:

WUXGQZUWKGBOKK-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C=C)[C@@H](c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3
CACTVS 3.385	COc1cc([C@@H](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O
CACTVS 3.385	COc1cc([CH](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O
OpenEye OEToolkits 2.0.7	CC(C)(C=C)C(c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3

Name:

[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-carboxylate

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).