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BioLiP

PDB CCD ID: UFN
Number of entries in BioLiP: 1
Chemical formula: C45 H38 O18
InChI: InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13,29-30,37-41,44,46-59H,12,14H2/t29-,30+,37-,38+,39+,40+,41+,44+,45-/m0/s1
InChIKey: GTLDPRJUMQNNPF-PUHQMIONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@@H]4[C@H]([C@H](OC5=C4[C@H](CC6=C5[C@H]7c8c(cc(cc8O[C@]([C@@H]7O)(O6)c9ccc(c(c9)O)O)O)O)O)c1ccc(c(c1)O)O)O)O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2C(Cc3c(cc(c(c3O2)C4C(C(OC5=C4C(CC6=C5C7c8c(cc(cc8OC(C7O)(O6)c9ccc(c(c9)O)O)O)O)O)c1ccc(c(c1)O)O)O)O)O)O)O)O
CACTVS 3.385O[CH]1Cc2c(O)cc(O)c([CH]3[CH](O)[CH](OC4=C3[CH](O)CC5=C4[CH]6[CH](O)[C](O5)(Oc7cc(O)cc(O)c67)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[CH]1c%10ccc(O)c(O)c%10
CACTVS 3.385O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](OC4=C3[C@@H](O)CC5=C4[C@@H]6[C@@H](O)[C@](O5)(Oc7cc(O)cc(O)c67)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10
Name:Modified form of Cinnamtannin B1 with sp3 hybridized C5';
Cca6
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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