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BioLiP

PDB CCD ID: MS3
Number of entries in BioLiP: 2
Chemical formula: C42 H52 N6 O8
InChI: InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey: SVFLQOLSPWURCD-CXPJILFNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4
CACTVS 3.341CC(C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4
ACDLabs 10.04O=C(NCc1ncccc1)C(NC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc4ncccc4)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4
Name:N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE];
INHIBITOR MSA367
DrugBank: DB03803
ZINC: ZINC000096210382
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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