SEQ2FUN

BioLiP

PDB CCD ID: NUN
Number of entries in BioLiP: 6
Chemical formula: C18 H18 N2 O S
InChI: InChI=1S/C18H18N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-10H,11H2,1-3H3
InChIKey: VMPYQZVECCZOSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)(C)C(=O)CSc1ncc2ccc3ccccc3c2n1
ACDLabs 12.01CC(C)(C)C(=O)CSc1nc2c3ccccc3ccc2cn1
Name:1-[(benzo[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).