BioLiP

PDB

BioLiP

PDB CCD ID:

8LZ

Number of entries in BioLiP:

Chemical formula:

C12 H16 N O2

InChI:

InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/p+1/t10-/m0/s1

InChIKey:

LSNPFVDQLTUQCE-JTQLQIEISA-O

SMILES:

Software	SMILES
CACTVS 3.385	C1C[NH2+][CH](C1)c2ccc3OCCOc3c2
CACTVS 3.385	C1C[NH2+][C@@H](C1)c2ccc3OCCOc3c2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C3CCC[NH2+]3)OCCO2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2

Name:

(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium

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).