Chemical Components in the PDB

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EJ3 : Summary

Code

EJ3

One-letter code

X

Molecule name

3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid

Formula

C23 H19 F N4 O5

Formal charge

0

Molecular weight

450.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)n1cc(c2c1ccc(c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)n1cc(c2c1ccc(c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O)O

IUPAC InChI

InChI=1S/C23H19FN4O5/c1-12(29)28-11-18(17-8-15(33-3)4-5-20(17)28)22(30)26-19-7-13(23(31)32)6-16(21(19)24)14-9-25-27(2)10-14/h4-11H,1-3H3,(H,26,30)(H,31,32)

IUPAC InChI key

RCPJEOKKJODBRQ-UHFFFAOYSA-N
EJ3

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-20

Last modified at

2022-06-03

Status

Released

Obsoleted

Not Assigned