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BioLiP

PDB CCD ID: 1FY
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N4 O4 S2
InChI: InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1
InChIKey: MCVZXAIMSDHSPP-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
OpenEye OEToolkits 1.7.6CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3
ACDLabs 12.01O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3
CACTVS 3.370C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
OpenEye OEToolkits 1.7.6CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3
Name:(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
ZINC: ZINC000095605048
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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