Chemical Components in the PDB

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7UR : Summary

Code

7UR

One-letter code

X

Molecule name

4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

Formula

C24 H21 F N2 O3

Formal charge

0

Molecular weight

404.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N
Canonical SMILES CACTVS 3.385 C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N

IUPAC InChI

InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1

IUPAC InChI key

MTDIMKNAJUQTIO-OAHLLOKOSA-N
7UR

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-27

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned