Chemical Components in the PDB

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0KL : Summary

Code

0KL

One-letter code

X

Molecule name

5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.6 [[(2R,3S,5R)-5-[5-(5-azanylpent-1-ynyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C14 H22 N3 O14 P3

Formal charge

0

Molecular weight

549.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCN)=C1)CC2O
SMILES CACTVS 3.370 NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H22N3O14P3/c15-5-3-1-2-4-9-7-17(14(20)16-13(9)19)12-6-10(18)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h7,10-12,18H,1,3,5-6,8,15H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t10-,11+,12+/m0/s1

IUPAC InChI key

WENDCSLWIXFOST-QJPTWQEYSA-N
0KL

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-03

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned