BioLiP

PDB

BioLiP

PDB CCD ID:

I7I

Number of entries in BioLiP:

Chemical formula:

C37 H47 N9 O17 P2

InChI:

InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1

InChIKey:

VAUBFXXAVOWJEY-LKEIEZFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O)NC(=O)N4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)C)C
CACTVS 3.385	CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7
OpenEye OEToolkits 2.0.7	CC[C@H](c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O)NC(=O)N4)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)C)C
CACTVS 3.385	CC[C@@H](N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7

Name:

[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate