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BioLiP

PDB CCD ID: SMQ
Number of entries in BioLiP: 4
Chemical formula: C37 H38 O15
InChI: InChI=1S/C37H38O15/c1-18-14-25(39)36(48)34(47,16-18)17-26(40)35-33(46)29-22(32(45)37(35,36)52-35)13-12-21(30(29)44)23-15-24(31(19(2)49-23)50-20(3)38)51-28(43)11-9-7-5-4-6-8-10-27(41)42/h4-14,19,23-24,26,31,33,40,44,46-48H,15-17H2,1-3H3,(H,41,42)/b6-4+,7-5+,10-8+,11-9+/t19-,23-,24-,26+,31-,33+,34-,35+,36-,37-/m1/s1
InChIKey: FTHVOUWMLYLIFE-WSOZGFGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC(=O)C
CACTVS 3.352C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(O)=O)[CH]1OC(C)=O)c2ccc3C(=O)[C]45O[C]4([CH](O)C[C]6(O)CC(=CC(=O)[C]56O)C)[CH](O)c3c2O
ACDLabs 12.01O=C(O)CCCCCCCCC(=O)OC1CC(OC(C)C1OC(=O)C)c6ccc5C(=O)C34OC4(C(O)CC2(O)CC(=CC(=O)C23O)C)C(O)c5c6O
OpenEye OEToolkits 1.6.1C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)C=C\C=C\C=C\C=C\C(=O)O)OC(=O)C
CACTVS 3.352C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C@]56O)C)[C@@H](O)c3c2O
Name:SIMOCYCLINONE C4
ZINC: ZINC000098209414
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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