BioLiP

PDB

BioLiP

PDB CCD ID:

R3Z

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O5 S

InChI:

InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1

InChIKey:

MXQGCMQXTPTJJT-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
CACTVS 3.385	ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
ACDLabs 12.01	c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O

Name:

1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000028362671

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).