Chemical Components in the PDB

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5TQ : Summary

Code

5TQ

One-letter code

X

Molecule name

4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid

Formula

C16 H17 F N2 O3

Formal charge

0

Molecular weight

304.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2
SMILES OpenEye OEToolkits 2.0.4 c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O

IUPAC InChI

InChI=1S/C16H17FN2O3/c17-10-3-4-11-12(8-10)16(22)18-14-5-7-19(9-13(11)14)6-1-2-15(20)21/h3-4,8H,1-2,5-7,9H2,(H,18,22)(H,20,21)

IUPAC InChI key

HXURHTYUPWDBOT-UHFFFAOYSA-N
5TQ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-30

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned