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BioLiP

PDB CCD ID: NVF
Number of entries in BioLiP: 6
Chemical formula: C16 H18 N2 O S2
InChI: InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
InChIKey: YAJIYFCAESQMRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2
ACDLabs 12.01
CACTVS 3.385		CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
Name:1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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