Chemical Components in the PDB

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1UQ : Summary

Code

1UQ

One-letter code

X

Molecule name

[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(S)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-phenyl-methyl]phosphonic acid

Formula

C10 H14 N O5 P S

Formal charge

0

Molecular weight

291.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
SMILES CACTVS 3.370 CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1

IUPAC InChI key

IWQBQVIYTMIQRL-JTQLQIEISA-N
1UQ

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-11

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned