SEQ2FUN

BioLiP

PDB CCD ID: FSP
Number of entries in BioLiP: 3
Chemical formula: C23 H29 F N4 O4
InChI: InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
CACTVS 3.341CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
ACDLabs 10.04O=C(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3
Name:[1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
ChEMBL: CHEMBL185097
DrugBank: DB01858
ZINC: ZINC000003817099
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).