BioLiP

PDB

BioLiP

PDB CCD ID:

BQC

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O4 S

InChI:

InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)

InChIKey:

XRENRYGQQDHQAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
ACDLabs 12.01	S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
CACTVS 3.385	O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5

Name:

5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione

ChEMBL:

CHEMBL4520035

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).