Chemical Components in the PDB

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K7D : Summary

Code

K7D

One-letter code

X

Molecule name

4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.6 4-oxidanylidene-8-phenyl-1~{H}-quinoline-3-carboxylic acid

Formula

C16 H11 N O3

Formal charge

0

Molecular weight

265.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
SMILES CACTVS 3.385 OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O

IUPAC InChI

InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)

IUPAC InChI key

IYZQCKZKSCOMCY-UHFFFAOYSA-N
K7D

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-05

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned