BioLiP

PDB

BioLiP

PDB CCD ID:

NV3

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O S

InChI:

InChI=1S/C18H17ClN2OS/c1-18(2,3)15(22)10-23-17-20-9-12-5-4-11-6-7-13(19)8-14(11)16(12)21-17/h4-9H,10H2,1-3H3

InChIKey:

IRDAWQNLMFUAHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)CSc1ncc2ccc3ccc(cc3c2n1)Cl
CACTVS 3.385	CC(C)(C)C(=O)CSc1ncc2ccc3ccc(Cl)cc3c2n1
ACDLabs 12.01	CC(C)(C)C(=O)CSc1nc2c3cc(Cl)ccc3ccc2cn1

Name:

1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-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).