BioLiP

PDB

BioLiP

PDB CCD ID:

ECW

Number of entries in BioLiP:

Chemical formula:

C18 H19 Br N2 O6

InChI:

InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3

InChIKey:

ZLXQPKWHPMMLFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br
CACTVS 3.385	CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O

Name:

[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-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).