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BioLiP Library

PDB CCD ID: XBA
Number of entries in BioLiP: 2
Chemical formula: C19 H23 F N2 O3 S
InChI: InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-
InChIKey: NKZDEFKPZSLQRF-MQMHXKEQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC4CC4
ACDLabs 12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
CACTVS 3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
CACTVS 3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
Name:7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL5179405
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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