BioLiP

PDB

BioLiP

PDB CCD ID:

Q4W

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O S

InChI:

InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3/t14-/m0/s1

InChIKey:

ZXMPGCMASPZREE-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7	CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl
CACTVS 3.385	CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O

Name:

6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-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).