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BioLiP

PDB CCD ID: A1EAW
Number of entries in BioLiP: 3
Chemical formula: C34 H46 N4 O16
InChI: InChI=1S/C34H46N4O16/c39-15-21-25(41)27(43)29(45)33(53-21)51-13-11-49-9-7-35-31(47)19-5-3-17-1-2-18-4-6-20(38-24(18)23(17)37-19)32(48)36-8-10-50-12-14-52-34-30(46)28(44)26(42)22(16-40)54-34/h1-6,21-22,25-30,33-34,39-46H,7-16H2,(H,35,47)(H,36,48)/t21-,22-,25-,26-,27+,28+,29+,30+,33+,34+/m1/s1
InChIKey: OKAYCRSCTNGBEC-RYKYLIPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOCCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)NCCOCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O)O)O)C(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O
Name:~{N}2,~{N}9-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]-1,10-phenanthroline-2,9-dicarboxamide;
1,6-DI-O-PHOSPHONO-D-MANNITOL
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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