BioLiP

PDB

BioLiP

PDB CCD ID:

46O

Number of entries in BioLiP:

Chemical formula:

C12 H15 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/t10-/m1/s1

InChIKey:

LSNPFVDQLTUQCE-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2c(cc1[C@H]3CCCN3)OCCO2
OpenEye OEToolkits 1.9.2	c1cc2c(cc1C3CCCN3)OCCO2
CACTVS 3.385	C1CN[C@H](C1)c2ccc3OCCOc3c2
CACTVS 3.385	C1CN[CH](C1)c2ccc3OCCOc3c2
ACDLabs 12.01	O1c2c(OCC1)cc(cc2)C3NCCC3

Name:

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

ZINC:

ZINC000002534012

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).