Chemical Components in the PDB

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3QV : Summary

Code

3QV

One-letter code

X

Molecule name

7-hydroxy-2-oxo-2H-chromene-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
OpenEye OEToolkits 1.7.0 7-hydroxy-2-oxo-chromene-3-carbonitrile

Formula

C10 H5 N O3

Formal charge

0

Molecular weight

187.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1=Cc2c(OC1=O)cc(O)cc2
SMILES CACTVS 3.370 Oc1ccc2C=C(C#N)C(=O)Oc2c1
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1O)OC(=O)C(=C2)C#N
Canonical SMILES CACTVS 3.370 Oc1ccc2C=C(C#N)C(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1O)OC(=O)C(=C2)C#N

IUPAC InChI

InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H

IUPAC InChI key

IJQYTHQDUDCJEQ-UHFFFAOYSA-N
3QV

wwPDB Information

Atom count

19 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-03

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned