Chemical Components in the PDB

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QC1 : Summary

Code

QC1

One-letter code

X

Molecule name

3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.6 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylic acid

Formula

C13 H11 F N2 O2

Formal charge

0

Molecular weight

246.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2
SMILES CACTVS 3.385 OC(=O)c1ccncc1NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNc2cnccc2C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)c1ccncc1NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNc2cnccc2C(=O)O)F

IUPAC InChI

InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18)

IUPAC InChI key

LEJXPLDUYCZSQX-UHFFFAOYSA-N
QC1

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-22

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned