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BioLiP

PDB CCD ID: UFK
Number of entries in BioLiP: 2
Chemical formula: C45 H36 O18
InChI: InChI=1S/C45H36O18/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/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1
InChIKey: BYSRPHRKESMCPO-LQNPQWRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc6c(c5O[C@@H]([C@@H]4O)c7ccc(c(c7)O)O)[C@H]8c9c(cc(cc9O[C@]([C@@H]8O)(O6)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O
CACTVS 3.385O[CH]1Cc2c(O)cc(O)c([CH]3[CH](O)[CH](Oc4c3c(O)cc5O[C]6(Oc7cc(O)cc(O)c7[CH]([CH]6O)c45)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](Oc4c3c(O)cc5O[C@@]6(Oc7cc(O)cc(O)c7[C@@H]([C@H]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2C(Cc3c(cc(c(c3O2)C4c5c(cc6c(c5OC(C4O)c7ccc(c(c7)O)O)C8c9c(cc(cc9OC(C8O)(O6)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O
Name:Cinnamtannin B1;
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
ChEMBL: CHEMBL540956
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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