Chemical Components in the PDB

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09M : Summary

Code

09M

One-letter code

X

Molecule name

(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Systematic names

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

Formula

C17 H18 N3 O7 P

Formal charge

0

Molecular weight

407.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O)C2=O)c1O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O)C2=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O

IUPAC InChI

InChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26)

IUPAC InChI key

ZKPXUQQBRMXHLJ-UHFFFAOYSA-N
09M

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-03

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned