Chemical Components in the PDB

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PF7 : Summary

Code

PF7

One-letter code

X

Molecule name

4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
OpenEye OEToolkits 1.5.0 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

Formula

C16 H18 N2 O2

Formal charge

0

Molecular weight

270.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)N3CCC(Cc1cc2ccccc2nc1)CC3
SMILES CACTVS 3.341 OC(=O)N1CCC(CC1)Cc2cnc3ccccc3c2
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)N1CCC(CC1)Cc2cnc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O

IUPAC InChI

InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)

IUPAC InChI key

QUAGUFNCKDDJFZ-UHFFFAOYSA-N
PF7

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned