Chemical Components in the PDB

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TDT : Summary

Code

TDT

One-letter code

X

Molecule name

1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.2 [[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-[5-[(1S)-2-(azepan-1-yl)-2-oxidanylidene-1-phenyl-ethyl]-4-sulfanylidene-pyrazolo[3,4-d]pyrimidin-2-yl]-4H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanidyl)oxolan-2-yl]methyl phosphate

Formula

C40 H44 N12 O15 P2 S

Formal charge

-4

Molecular weight

1026.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)C1=CN(C=C[CH]1n2cc3C(=S)N(C=Nc3n2)[CH](C(=O)N4CCCCCC4)c5ccccc5)[CH]6O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]7O[CH]([CH]([O-])[CH]7[O-])n8cnc9c(N)ncnc89)[CH](O)[CH]6O
SMILES OpenEye OEToolkits 1.7.5 c1ccc(cc1)C(C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)C5C=CN(C=C5C(=O)N)C6C(C(C(O6)COP(=O)([O-])OP(=O)([O-])OCC7C(C(C(O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S
Canonical SMILES CACTVS 3.385 NC(=O)C1=CN(C=C[C@@H]1n2cc3C(=S)N(C=Nc3n2)[C@H](C(=O)N4CCCCCC4)c5ccccc5)[C@@H]6O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]7O[C@H]([C@H]([O-])[C@@H]7[O-])n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O
Canonical SMILES OpenEye OEToolkits 1.7.5 c1ccc(cc1)[C@@H](C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)[C@H]5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)([O-])OP(=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S

IUPAC InChI

InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1

IUPAC InChI key

XHBACRZQFHLVAV-LFFSAXSQSA-L
TDT

wwPDB Information

Atom count

114 (70 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-09

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned