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BioLiP

PDB CCD ID: 14X
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O3 S
InChI: InChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)
InChIKey: JPBCSPCBFLTTPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3
OpenEye OEToolkits 1.7.6CN1Cc2cc(ccc2NC1=O)S(=O)(=O)N3CCCC3
ACDLabs 12.01O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3
Name:3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
ChEMBL: CHEMBL2179382
ZINC: ZINC000095574527
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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