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BioLiP

PDB CCD ID: FB0
Number of entries in BioLiP: 1
Chemical formula: C27 H49 N9 O15 P2
InChI: InChI=1S/C27H49N9O15P2/c1-14(4-6-28)15(2)5-7-35(12-33-27(43)34-16(3)37)8-17(38)21(40)18(39)9-48-52(44,45)51-53(46,47)49-10-19-22(41)23(42)26(50-19)36-13-32-20-24(29)30-11-31-25(20)36/h11,13-15,17-19,21-23,26,38-42H,4-10,12,28H2,1-3H3,(H,44,45)(H,46,47)(H2,29,30,31)(H2,33,34,37,43)/t14-,15+,17+,18-,19-,21+,22-,23-,26-/m1/s1
InChIKey: GXAQOPQBDYJNIO-CCGDWWFSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(=O)NCN(CCC(C)C(C)CCN)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
OpenEye OEToolkits 1.7.0CC(CCN)C(C)CCN(CC(C(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C
CACTVS 3.370C[C@H](CCN)[C@@H](C)CCN(CNC(=O)NC(C)=O)C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.370C[CH](CCN)[CH](C)CCN(CNC(=O)NC(C)=O)C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0C[C@H](CCN)[C@@H](C)CCN(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O)O)CNC(=O)NC(=O)C
Name:
ZINC: ZINC000098208870
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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