Chemical Components in the PDB

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J6T : Summary

Code

J6T

One-letter code

X

Molecule name

2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

Formula

C23 H23 N O4

Formal charge

0

Molecular weight

377.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N
Canonical SMILES CACTVS 3.385 N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N

IUPAC InChI

InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1

IUPAC InChI key

XHLXBWRISOPXQB-OAQYLSRUSA-N
J6T

wwPDB Information

Atom count

51 (28 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