Chemical Components in the PDB

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ZRE : Summary

Code

ZRE

One-letter code

X

Molecule name

7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
OpenEye OEToolkits 2.0.7 7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-6-carboxylic acid

Formula

C10 H8 F N O3

Formal charge

0

Molecular weight

209.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc2CCC(=O)Nc2cc1F
SMILES CACTVS 3.385 OC(=O)c1cc2CCC(=O)Nc2cc1F
SMILES OpenEye OEToolkits 2.0.7 c1c2c(cc(c1C(=O)O)F)NC(=O)CC2
Canonical SMILES CACTVS 3.385 OC(=O)c1cc2CCC(=O)Nc2cc1F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c(cc(c1C(=O)O)F)NC(=O)CC2

IUPAC InChI

InChI=1S/C10H8FNO3/c11-7-4-8-5(1-2-9(13)12-8)3-6(7)10(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)

IUPAC InChI key

SAJMBBKTNYDWGD-UHFFFAOYSA-N
ZRE

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-03

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned