Chemical Components in the PDB

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1U0 : Summary

Code

1U0

One-letter code

X

Molecule name

2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate

Formula

C15 H23 N3 O9 P2 S

Formal charge

0

Molecular weight

483.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO
SMILES CACTVS 3.370 Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CO)c(N)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(c1Cc2cnc(nc2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1

IUPAC InChI key

AZNRIYLXMXTRTE-GFCCVEGCSA-N
1U0

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-05

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned