Chemical Components in the PDB

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C9Y : Summary

Code

C9Y

One-letter code

X

Molecule name

{2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
OpenEye OEToolkits 2.0.6 2-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]-8-oxidanylidene-1,7-naphthyridin-7-yl]ethanoic acid

Formula

C18 H12 F N5 O4

Formal charge

0

Molecular weight

381.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O
SMILES CACTVS 3.385 OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O
Canonical SMILES CACTVS 3.385 OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O

IUPAC InChI

InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27)

IUPAC InChI key

JIHPTULEFOYNCY-UHFFFAOYSA-N
C9Y

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned