Chemical Components in the PDB

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AYZ : Summary

Code

AYZ

One-letter code

X

Molecule name

3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

Formula

C19 H15 F3 N2 O4

Formal charge

0

Molecular weight

392.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O
Canonical SMILES CACTVS 3.385 NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O

IUPAC InChI

InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)

IUPAC InChI key

YOCROJNDVYFOIL-UHFFFAOYSA-N
AYZ

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-31

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned