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BioLiP

PDB CCD ID: L8R
Number of entries in BioLiP: 7
Chemical formula: C19 H24 N2 O S2
InChI: InChI=1S/C19H24N2OS2/c1-5-6-13-10-23-14-8-7-12-9-20-18(21-17(12)16(13)14)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
InChIKey: ZEOGXHOWWZZAJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)C(=O)CSc1ncc2CCc3scc(CCC)c3c2n1
CACTVS 3.385CCCc1csc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.7CCCc1csc2c1-c3c(cnc(n3)SCC(=O)C(C)(C)C)CC2
Name:3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-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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