BioLiP

PDB

BioLiP

PDB CCD ID:

PU6

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

InChIKey:

JCDXXNIRWRRGBX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4
ACDLabs 10.04	O1c2ccc(cc2OC1)Cc3nc4c(ncnc4n3CCCC)N
CACTVS 3.341	CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14

Name:

8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

ChEMBL:

CHEMBL326564

DrugBank:

DB08436

ZINC:

ZINC000003832017

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).