Chemical Components in the PDB

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0K5 : Summary

Code

0K5

One-letter code

X

Molecule name

(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-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-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [6-methyl-5-oxidanyl-4-[[(1-oxidanyl-2-oxidanylidene-6-phenoxy-quinolin-3-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C23 H22 N3 O8 P

Formal charge

0

Molecular weight

499.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc(Oc2ccccc2)c3)N(O)C4=O)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O

IUPAC InChI

InChI=1S/C23H22N3O8P/c1-14-22(27)19(16(11-24-14)13-33-35(30,31)32)12-25-20-10-15-9-18(34-17-5-3-2-4-6-17)7-8-21(15)26(29)23(20)28/h2-11,25,27,29H,12-13H2,1H3,(H2,30,31,32)

IUPAC InChI key

BVDVCYBTLXSYJB-UHFFFAOYSA-N
0K5

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned