BioLiP

PDB

BioLiP

PDB CCD ID:

GGP

Number of entries in BioLiP:

Chemical formula:

C41 H32 O26

InChI:

InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1

InChIKey:

QJYNZEYHSMRWBK-CGKDMBANSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC4OC(C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6
CACTVS 3.341	Oc1cc(cc(O)c1O)C(=O)OC[CH]2O[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](OC(=O)c4cc(O)c(O)c(O)c4)[CH](OC(=O)c5cc(O)c(O)c(O)c5)[CH]2OC(=O)c6cc(O)c(O)c(O)c6
CACTVS 3.341	Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O

Name:

BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE

DrugBank:

DB03208

ZINC:

ZINC000169301047

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).