Chemical Components in the PDB

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KVD : Summary

Code

KVD

One-letter code

X

Molecule name

5-(phenylethynyl)pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(phenylethynyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 5-(2-phenylethynyl)pyridine-3-carboxylic acid

Formula

C14 H9 N O2

Formal charge

0

Molecular weight

223.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1)C#Cc2cncc(C(O)=O)c2
SMILES CACTVS 3.385 OC(=O)c1cncc(c1)C#Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cncc(c1)C#Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O

IUPAC InChI

InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)

IUPAC InChI key

DXJZBANECHYHRT-UHFFFAOYSA-N
KVD

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

2019-01-18

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned