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BioLiP

PDB CCD ID: BC2
Number of entries in BioLiP: 3
Chemical formula: C30 H42 N2 O8
InChI: InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9?,17-11+,18-12+/t16-,19-,20-,24-,26+,27+,28+/m0/s1
InChIKey: PLTGBUPHJAKFMA-CISVGLRTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)C)OC(=O)N)C)C)OC)OC
CACTVS 3.341CO[CH]1C[CH](C)[CH](OC)C2=CC(=O)C=C(NC(=O)C(=CC=C[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1OC)C)C)C2=O
CACTVS 3.341CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C)C2=O
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC
ACDLabs 10.04O=C1C=C2C(=O)C(=C1)NC(=O)C(=CC=CC(C(OC(=O)N)C(=CC(C)C(OC)C(OC)CC(C)C2OC)C)C)C
Name:MACBECIN
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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