SEQ2FUN

BioLiP

PDB CCD ID: FAG
Number of entries in BioLiP: 0
Chemical formula: C27 H28 N5 O15 P
InChI: InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1
InChIKey: ATYDIVLPRYGUHN-MHRKVAGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O7)COP(=O)(O)O)O)O
CACTVS 3.341COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N=C(N)NC6=O
ACDLabs 10.04O=P(O)(O)OCC7OC(NC=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3c(OC(=O)C=2C(=O)CCC=23)c4C6C5O)CC7O
OpenEye OEToolkits 1.5.0COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)O
CACTVS 3.341COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N=C(N)NC6=O
Name:[1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIBOFURANOSE]-5-MONOPHOSPHATE GROUP
ZINC: ZINC000058632458
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).