Chemical Components in the PDB

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J7B : Summary

Code

J7B

One-letter code

X

Molecule name

2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

Formula

C22 H20 N2 O3

Formal charge

0

Molecular weight

360.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN
Canonical SMILES CACTVS 3.385 NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN

IUPAC InChI

InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)

IUPAC InChI key

VEQODTWEXCBUAZ-UHFFFAOYSA-N
J7B

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-08

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned