BioLiP

PDB

BioLiP

PDB CCD ID:

NUU

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O S

InChI:

InChI=1S/C17H19N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-6-7-13-12(15(11)20-16)5-4-8-18-13/h4-5,8-9H,6-7,10H2,1-3H3

InChIKey:

DIKYWZUDUGEQDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)CSc1ncc2c(n1)-c3cccnc3CC2
ACDLabs 12.01	CC(C)(C)C(=O)CSc1nc2c(CCc3ncccc32)cn1

Name:

1-{[(10aP)-5,6-dihydropyrido[2,3-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).