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BioLiP

PDB CCD ID: TZ7
Number of entries in BioLiP: 2
Chemical formula: C16 H20 N2 O2 S
InChI: InChI=1S/C16H20N2O2S/c1-10-3-2-4-13-15(10)17-14(18-16(13)20)9-21-12-7-5-11(19)6-8-12/h2-4,11-12,19H,5-9H2,1H3,(H,17,18,20)/t11-,12-
InChIKey: OSFGFBLRIXHPSO-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc2c1N=C(NC2=O)CSC3CCC(CC3)O
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[C@H]3CC[C@H](O)CC3
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[CH]3CC[CH](O)CC3
ACDLabs 12.01c3cc2C(=O)NC(CSC1CCC(CC1)O)=Nc2c(C)c3
Name:2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
ChEMBL: CHEMBL5180051
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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