Chemical Components in the PDB

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KLV : Summary

Code

KLV

One-letter code

X

Molecule name

4-methylumbelliferyl phosphate

Synonyms

4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 (4-methyl-2-oxidanylidene-chromen-7-yl) dihydrogen phosphate

Formula

C10 H9 O6 P

Formal charge

0

Molecular weight

256.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
SMILES CACTVS 3.370 CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Oc2c1ccc(c2)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Oc2c1ccc(c2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)

IUPAC InChI key

BCHIXGBGRHLSBE-UHFFFAOYSA-N
KLV

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-08

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned