Chemical Components in the PDB

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E0R : Summary

Code

E0R

One-letter code

X

Molecule name

4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

Formula

C18 H15 N3 O4

Formal charge

0

Molecular weight

337.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
SMILES OpenEye OEToolkits 2.0.7 CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.385 CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)

IUPAC InChI key

VUXYPRAXFABKBH-UHFFFAOYSA-N
E0R

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned