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BioLiP

PDB CCD ID: SRN
Number of entries in BioLiP: 6
Chemical formula: C47 H66 O11
InChI: InChI=1S/C47H66O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-43,46-49,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,22-16+,24-13-,31-27+/t30-,32-,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,46+,47+/m1/s1
InChIKey: OTABDKFPJQZJRD-QLGZCQHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]2C\C=C\[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\C=C/C(=O)O[C@H]5C=C[C@H](C\C=C\CC\C=C\[C@@H]([C@@H]([C@H](O2)C[C@@H]1O)O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C
OpenEye OEToolkits 1.5.0CC1C2CC=CC3C(C4CC(O3)C(O4)C=CC=CC=CC(=O)OC5C=CC(CC=CCCC=CC(C(C(O2)CC1O)O)O)OC5C(=CC(C)CCCCC(=O)O)C)C
CACTVS 3.341C[CH](CCCCC(O)=O)C=C(C)[CH]1O[CH]2CC=CCCC=C[CH](O)[CH](O)[CH]3C[CH](O)[CH](C)[CH](CC=C[CH]4O[CH]5C[CH](O[CH]5C=CC=CC=CC(=O)O[CH]1C=C2)[CH]4C)O3
CACTVS 3.341C[C@H](CCCCC(O)=O)\C=C(/C)[C@@H]1O[C@H]2C\C=C\CC\C=C\[C@H](O)[C@H](O)[C@H]3C[C@H](O)[C@@H](C)[C@@H](C\C=C\[C@@H]4O[C@@H]5C[C@@H](O[C@@H]5\C=C\C=C/C=C\C(=O)O[C@H]1C=C2)[C@H]4C)O3
ACDLabs 10.04O=C2OC1C=CC(OC1C(=C/C(C)CCCCC(=O)O)/C)CC=CCCC=CC(O)C(O)C5OC(CC=CC4OC3CC(OC3C=CC=CC=C2)C4C)C(C)C(O)C5
Name:SORANGICIN A
ZINC: ZINC000255256293
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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