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BioLiP

PDB CCD ID: QHF
Number of entries in BioLiP: 2
Chemical formula: C23 H34 F N5 O5 S
InChI: InChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1
InChIKey: UAGAABCJKYADIR-HJPURHCSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N3CCC(CCc2c(onc2C)C)CC3
CACTVS 3.370C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
OpenEye OEToolkits 1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F)N(C=O)O
OpenEye OEToolkits 1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)O
CACTVS 3.370C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
Name:N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
ChEMBL: CHEMBL1615187
ZINC: ZINC000064744200
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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