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BioLiP

PDB CCD ID: X
Number of entries in BioLiP: 0
Chemical formula: C27 H27 N5 O14 P
InChI: InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
InChIKey: OBYKYKOLZOZQPE-MHRKVAGWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68
ACDLabs 12.01P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
CACTVS 3.385COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68
OpenEye OEToolkits 1.7.6COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)O
Name:2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
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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