Chemical Components in the PDB

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TDN : Summary

Code

TDN

One-letter code

X

Molecule name

2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Formula

C15 H24 N4 O8 P2 S

Formal charge

0

Molecular weight

482.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.4 CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O
Canonical SMILES CACTVS 3.385 CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)/O

IUPAC InChI

InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+

IUPAC InChI key

MLWWWBMKISFTSY-NTCAYCPXSA-N
TDN

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-07

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned