BioLiP

PDB

BioLiP

PDB CCD ID:

GOV

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3

InChI:

InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1

InChIKey:

VIYPNISBCRFBOV-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CNCc1ccc2c(c1)OCO2)O
CACTVS 3.385	C[CH](O)CNCc1ccc2OCOc2c1
ACDLabs 12.01	CC(O)CNCc1ccc2OCOc2c1
CACTVS 3.385	C[C@H](O)CNCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7	CC(CNCc1ccc2c(c1)OCO2)O

Name:

(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol

ZINC:

ZINC000000570841

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).