BioLiP

PDB

BioLiP

PDB CCD ID:

UT4

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O4 S

InChI:

InChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2

InChIKey:

QRWUATIRJXRWLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCNCC5
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCNCC5)OCCO2
ACDLabs 12.01	C2(C=C(N1CCNCC1)Oc3c2scc3c5ccc4OCCOc4c5)=O

Name:

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one

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).