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BioLiP

PDB CCD ID: XRM
Number of entries in BioLiP: 4
Chemical formula: C19 H25 F N4 O S
InChI: InChI=1S/C19H25FN4OS/c20-15-9-13(22-12-3-1-2-4-12)10-16-18(15)19(25)24-17(23-16)11-26-14-5-7-21-8-6-14/h9-10,12,14,21-22H,1-8,11H2,(H,23,24,25)
InChIKey: YZDTVOCBHYWUNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCNCC3)F)NC4CCCC4
ACDLabs 12.01c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC4CCCC4
CACTVS 3.385Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4)NC(=O)c13
Name:7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL5171039
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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