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BioLiP

PDB CCD ID: ZPZ
Number of entries in BioLiP: 1
Chemical formula: C32 H37 F N6 O6 S
InChI: InChI=1S/C32H37FN6O6S/c1-20(23-10-12-26(33)13-11-23)34-31(42)24-15-25(17-27(16-24)38(3)46(4,44)45)32(43)35-28(14-22-8-6-5-7-9-22)30(41)19-39-18-29(21(2)40)36-37-39/h5-13,15-18,20-21,28,30,40-41H,14,19H2,1-4H3,(H,34,42)(H,35,43)/t20-,21+,28+,30+/m1/s1
InChIKey: CUYAHRWSXUTTQB-PELBXYKSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](O)c1cn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
CACTVS 3.370C[C@H](O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(Cn4cc(nn4)C(C)O)O
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](Cn4cc(nn4)[C@H](C)O)O
ACDLabs 12.01Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3nnc(c3)C(O)C)Cc4ccccc4)C
Name:N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
ZINC: ZINC000098209676
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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