BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWE

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O6 S

InChI:

InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1

InChIKey:

OAPSBASJSSKBSD-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
OpenEye OEToolkits 2.0.7	C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
CACTVS 3.385	C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
CACTVS 3.385	C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
ACDLabs 12.01	CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O

Name:

2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate

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).