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BioLiP

PDB CCD ID: BEE
Number of entries in BioLiP: 2
Chemical formula: C40 H50 N4 O8 S2
InChI: InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey: AJZAPEZJWWQJHC-UWNKZCSISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cscc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cscc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2ccsc2)O)O)OCc3ccc(cc3)c4ccsc4
CACTVS 3.341CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cscc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cscc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
ACDLabs 10.04O=C(NC)C(NC(=O)C(OCc2ccc(c1ccsc1)cc2)C(O)C(O)C(OCc4ccc(c3ccsc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
Name:N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE];
INHIBITOR BEA409
ChEMBL: CHEMBL127214
DrugBank: DB04547
ZINC: ZINC000095548316
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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