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BioLiP Library

PDB CCD ID: ZM0
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N3 O2 S2
InChI: InChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKey: NWCRAPGRDQGTKB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C
CACTVS 3.385C[CH](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
CACTVS 3.385C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C
ACDLabs 12.01CC(C)(C)C(C)CNC(=O)N1CCN(CC1)C(=O)c1cc2sccc2s1
Name:4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
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)(download the PDF file).
  • 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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