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BioLiP

PDB CCD ID: CJA
Number of entries in BioLiP: 6
Chemical formula: C17 H20 N2 O S3
InChI: InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
InChIKey: ZVUPMFXOKKTVQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2
ACDLabs 12.01c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
Name:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
ChEMBL: CHEMBL1575436
ZINC: ZINC000001038456
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)(download the PDF file).
  • 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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