Chemical Components in the PDB

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772 : Summary

Code

772

One-letter code

X

Molecule name

2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE

Synonyms

RU79072

Systematic names

ProgramVersionName
ACDLabs 10.04 2-cyanoquinolin-8-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 (2-cyanoquinolin-8-yl) dihydrogen phosphate

Formula

C10 H7 N2 O4 P

Formal charge

0

Molecular weight

250.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)Oc1cccc2ccc(C#N)nc12
SMILES CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N
Canonical SMILES CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N

IUPAC InChI

InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

IUPAC InChI key

NQLPTOOPFMPCHQ-UHFFFAOYSA-N
772

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned