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BioLiP

PDB CCD ID: LUP
Number of entries in BioLiP: 2
Chemical formula: C23 H35 F3 N4 O4 S
InChI: InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-
InChIKey: VAYJCVQRMIULEM-SAABIXHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)CCCN[CH]1CC[CH](CC1)C[S](=O)(=O)N2CC[CH](CC2)NC(=O)c3cc(on3)C4CC4
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CC3CCC(CC3)NCCCC(F)(F)F)C4CC4
CACTVS 3.385FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)C[S](=O)(=O)N2CC[C@@H](CC2)NC(=O)c3cc(on3)C4CC4
ACDLabs 12.01C4C(NCCCC(F)(F)F)CCC(CS(N1CCC(CC1)NC(=O)c3cc(C2CC2)on3)(=O)=O)C4
Name:5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL4460946
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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