Chemical Components in the PDB

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4TA : Summary

Code

4TA

One-letter code

N

Molecule name

P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.2 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate

Formula

C20 H25 N7 O20 P4

Formal charge

-4

Molecular weight

807.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CN([CH]2C[CH](O)[CH](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.5 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

IUPAC InChI

InChI=1S/C20H29N7O20P4/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(43-12)4-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-5-11-14(29)15(30)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H2,21,22,23)(H,25,31,32)/p-4/t9-,10+,11+,12+,14+,15+,19+/m0/s1

IUPAC InChI key

WLGHSSFVEUABFP-SLFMBYJQSA-J
4TA

wwPDB Information

Atom count

76 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2003-05-20

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned