BioLiP

PDB

BioLiP

PDB CCD ID:

A1L15

Number of entries in BioLiP:

Chemical formula:

C25 H37 N10 O26 P5

InChI:

InChI=1S/C25H37N10O26P5/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(55-23)1-52-63(44,45)60-64(46,47)53-2-9-14(37)17(40)25(57-9)58-18-15(38)10(3-54-65(48,49)61-66(50,51)59-62(41,42)43)56-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9-,10-,13-,14-,15-,16-,17-,18-,23-,24-,25+/m1/s1

InChIKey:

BLHBPWIRUPJXKW-VIUUMBSUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O[C@@H]5[C@@H]([C@H](O[C@H]5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N

Name:

[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
ADPr-ATP