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BioLiP

PDB CCD ID: ZCT
Number of entries in BioLiP: 9
Chemical formula: C32 H26 O14
InChI: InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
InChIKey: VTIKDEXOEJDMJP-WYUUTHIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)C[C@H](O[C@@H]6C)CC(=O)O)O)O
CACTVS 3.341C[CH]1O[CH](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([CH](C)O[CH](CC(O)=O)C6)C(=O)c5c4O
ACDLabs 10.04O=C(O)CC6OC(C5=C(C(=O)c4c(O)cc(c2cc(O)c1C(=O)C3=C(C(=O)c1c2O)C(OC(C3)CC(=O)O)C)c(O)c4C5=O)C6)C
CACTVS 3.341C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O
OpenEye OEToolkits 1.5.0CC1C2=C(CC(O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O)O
Name:2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
ZINC: ZINC000058649733
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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