BioLiP

PDB

BioLiP

PDB CCD ID:

VJI

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O2

InChI:

InChI=1S/C10H14N2O2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8H,3-4,6,11-12H2/t8-/m0/s1

InChIKey:

OEFHGMCGKZAGBL-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(CN)N)OCCO2
CACTVS 3.385	NC[C@H](N)c1ccc2OCCOc2c1
CACTVS 3.385	NC[CH](N)c1ccc2OCCOc2c1
ACDLabs 12.01	NCC(N)c1ccc2OCCOc2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1[C@H](CN)N)OCCO2

Name:

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

ZINC:

ZINC000035676929

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).