Chemical Components in the PDB

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EJ9 : Summary

Code

EJ9

One-letter code

X

Molecule name

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C32 H39 N O6 S

Formal charge

0

Molecular weight

565.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C

IUPAC InChI

InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1

IUPAC InChI key

LTSGKVBEKJSHBH-PMERELPUSA-N
EJ9

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-27

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned