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BioLiP

PDB CCD ID: R3G
Number of entries in BioLiP: 4
Chemical formula: C43 H57 N5 O11
InChI: InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41-,43+/m1/s1
InChIKey: LPSYXQPVOZLKRL-OUZFDYGBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC
ACDLabs 12.01O=C(OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)O)N(CC)CC
CACTVS 3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5
CACTVS 3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5
Name:2-[2-(2-{4-[(alpha-D-glucopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
ZINC: ZINC000098209345
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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