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BioLiP

PDB CCD ID: A1EAU
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N2 O16
InChI: InChI=1S/C32H46N2O16/c35-15-21-23(37)25(39)27(41)31(49-21)47-11-9-45-7-5-33-29(43)19-3-1-17-13-20(4-2-18(17)14-19)30(44)34-6-8-46-10-12-48-32-28(42)26(40)24(38)22(16-36)50-32/h1-4,13-14,21-28,31-32,35-42H,5-12,15-16H2,(H,33,43)(H,34,44)/t21-,22-,23-,24-,25+,26+,27+,28+,31+,32+/m1/s1
InChIKey: IGDPOUCLGLHGCQ-IEOQPZBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc(cc2)C(=O)NCCOCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)NCCOCCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3cc(ccc3c2)C(=O)NCCOCCO[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc(cc2)C(=O)NCCOCCOC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3cc(ccc3c2)C(=O)NCCOCCO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]1O
Name:~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
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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