BioLiP

PDB

BioLiP

PDB CCD ID:

A1D76

Number of entries in BioLiP:

Chemical formula:

C41 H30 O27

InChI:

InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22+,30-,31-,33+,34-,41+/m1/s1

InChIKey:

HGJXAVROWQLCTP-BLHDDPQFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH]2[CH](CC(O)=O)C(=O)O[CH]3[CH]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[CH]3[CH](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[CH](O4)OC(=O)c8cc(O)c(O)c(O)c8
CACTVS 3.385	O[C@@H]1[C@H]2[C@@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@@H](O4)OC(=O)c8cc(O)c(O)c(O)c8
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1O)O)O)C(=O)OC2C3C4C(C(O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O4)O)O)O)OC(=O)C(C7c8c(cc(c(c8OC(=O)C7O)O)O)C(=O)O3)CC(=O)O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H]4[C@@H]([C@H](O2)COC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O4)O)O)O)OC(=O)[C@@H]([C@H]7c8c(cc(c(c8OC(=O)[C@@H]7O)O)O)C(=O)O3)CC(=O)O

Name:

2-[(4R,5S,7R,25S,26R,29R,30S,31R)-13,14,15,18,19,20,21,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid

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).