BioLiP

PDB

BioLiP

PDB CCD ID:

A1HZ3

Number of entries in BioLiP:

Chemical formula:

C13 H11 N3 O5

InChI:

InChI=1S/C13H11N3O5/c17-11-5-6-13(12(18)14-11)7-9(15-21-13)8-3-1-2-4-10(8)16(19)20/h1-4H,5-7H2,(H,14,17,18)/t13-/m0/s1

InChIKey:

RDQBZCUTPQCLBV-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)N(=O)=O
CACTVS 3.385	O=C1CC[C]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)N(=O)=O

Name:

(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione

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).