BioLiP Library

PDB

BioLiP

PDB CCD ID:

D70

Number of entries in BioLiP:

Chemical formula:

C38 H50 N10 O15 P2

InChI:

InChI=1S/C38H50N10O15P2/c1-4-21(39)12-22(20-8-6-5-7-9-20)38-35(44-37(55)45-36(38)54)47(24-11-19(3)18(2)10-23(24)46-38)13-25(49)29(51)26(50)14-60-64(56,57)63-65(58,59)61-15-27-30(52)31(53)34(62-27)48-17-43-28-32(40)41-16-42-33(28)48/h5-11,16-17,22,25-27,29-31,34-35,39,46,49-53H,4,12-15H2,1-3H3,(H,56,57)(H,58,59)(H2,40,41,42)(H2,44,45,54,55)/b39-21+/t22-,25-,26+,27+,29-,30+,31+,34+,35-,38-/m0/s1

InChIKey:

MOIGHOAOYPRHPC-DYEICOIISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2NC(=O)NC3=O
ACDLabs 12.01	O=C2NC(=O)NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H])CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
CACTVS 3.385	CCC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O
OpenEye OEToolkits 1.7.6	CCC(=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O
OpenEye OEToolkits 1.7.6	CCC(=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O

Name:

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate