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BioLiP

PDB CCD ID: QF4
Number of entries in BioLiP: 2
Chemical formula: C23 H26 F N5 O4 S
InChI: InChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1
InChIKey: HBDGRYHWGNZLEM-TXRXYBTHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)C1CCN(CC1)[S](F)(=O)=Nc2cccc(C[CH](NC(=O)OCc3ccccc3)C#N)c2
ACDLabs 12.01N3(S(F)(=Nc2cccc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3)C(=O)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](Cc2cccc(c2)N=[S@](=O)(N3CCC(CC3)C(=O)N)F)C#N
CACTVS 3.385NC(=O)C1CCN(CC1)[S@@](F)(=O)=Nc2cccc(C[C@H](NC(=O)OCc3ccccc3)C#N)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(Cc2cccc(c2)N=S(=O)(N3CCC(CC3)C(=O)N)F)C#N
Name:benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
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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