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BioLiP

PDB CCD ID: G4B
Number of entries in BioLiP: 1
Chemical formula: C43 H61 N5 O9
InChI: InChI=1S/C43H61N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-17,19-22,27-28,31,34-35,38-39,49-50H,6-10,13,18,23-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-/t31-,34+,35+,38+,39+/m1/s1
InChIKey: VEICWPPPDFDHMQ-GMWCJVCTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC=CCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCC(=O)N[CH](C(C)C)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)OC2
CACTVS 3.385CCCCCC\C=C/CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC2
OpenEye OEToolkits 2.0.6CCCCCCC=CCC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)C)C(=O)NC2CCC(=O)NC(C(=O)NC(C(=O)OC2)Cc3ccc(cc3)O)C(C)C
OpenEye OEToolkits 2.0.6CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC2)Cc3ccc(cc3)O)C(C)C
Name:THALASSOSPIRAMIDE C
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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