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BioLiP

PDB CCD ID: 7A0
Number of entries in BioLiP: 4
Chemical formula: C33 H45 F N8 O9 P
InChI: InChI=1S/C33H44FN8O9P/c1-2-36-30-22(31(45)37-12-15-41-13-4-3-5-14-41)8-10-24(39-30)21-7-9-25(23(34)16-21)40-33(46)38-17-20-6-11-27(35)42(18-20)32-29(44)28(43)26(51-32)19-50-52(47,48)49/h6-11,16,18,26,28-29,32,35,43-44H,2-5,12-15,17,19H2,1H3,(H6,36,37,38,39,40,45,46,47,48,49)/p+1/t26-,28-,29-,32-/m1/s1
InChIKey: AJNBKKWBUIHYFX-DWCTZGTLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5
CACTVS 3.385CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[C@@H]5O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]5O)c(F)c3
OpenEye OEToolkits 2.0.5CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)C4C(C(C(O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5
CACTVS 3.385CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[CH]5O[CH](CO[P](O)(O)=O)[CH](O)[CH]5O)c(F)c3
Name:
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)(download the PDF file).
  • 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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