Chemical Components in the PDB

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9YH : Summary

Code

9YH

One-letter code

X

Molecule name

2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

Formula

C22 H28 N2 O6 S

Formal charge

0

Molecular weight

448.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C22H28N2O6S/c1-30-18-8-5-7-17(22(18)29)13-24(15-21(27)28)11-10-23(14-20(25)26)12-16-6-3-4-9-19(16)31-2/h3-9,29H,10-15H2,1-2H3,(H,25,26)(H,27,28)

IUPAC InChI key

WFZIZUYYKZMMKQ-UHFFFAOYSA-N
9YH

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-02

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned