BioLiP

PDB

BioLiP

PDB CCD ID:

47D

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl N3 O4 S

InChI:

InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

InChIKey:

RQWICELTTDJODO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O
ACDLabs 10.04	O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O
CACTVS 3.341	OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O

Name:

{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

ChEMBL:

CHEMBL159820

DrugBank:

DB07093

ZINC:

ZINC000001485771

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).