BioLiP

PDB

BioLiP

PDB CCD ID:

TUY

Number of entries in BioLiP:

Chemical formula:

C25 H40 N7 O21 P3 S

InChI:

InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1

InChIKey:

WLCAXJYUSAHDIC-HNBYOPSBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]([C@H](C(=O)O)O)O)O
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[CH](O)[CH](O)C(O)=O
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C(C(=O)O)O)O)O
ACDLabs 12.01	O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCSC(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O

Name:

(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name);
Tartryl-CoA