Chemical Components in the PDB

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LCS : Summary

Code

LCS

One-letter code

X

Molecule name

[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.2 [6-methyl-5-oxidanyl-4-[[(E)-(3-oxidanylidene-1,2-oxazolidin-4-ylidene)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C11 H14 N3 O7 P

Formal charge

0

Molecular weight

331.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CON2
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CN=C2CONC2=O)c1O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CONC2=O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CN=C2CONC2=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CONC2=O)O

IUPAC InChI

InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+

IUPAC InChI key

KFCQHWOGBVCKHR-UKTHLTGXSA-N
LCS

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-17

Last modified at

2011-07-21

Status

Released

Obsoleted

Not Assigned