BioLiP

PDB

BioLiP

PDB CCD ID:

Q7L

Number of entries in BioLiP:

Chemical formula:

C10 H8 N2 O2

InChI:

InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)5-7(1)8-3-4-11-12-8/h1-5H,6H2,(H,11,12)

InChIKey:

LOPAFWMOCZGHFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(cc2OCOc12)c1cc[NH]n1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3cc[nH]n3)OCO2
CACTVS 3.385	C1Oc2ccc(cc2O1)c3cc[nH]n3

Name:

(3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole

ZINC:

ZINC000001390251

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).