Chemical Components in the PDB

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E0N : Summary

Code

E0N

One-letter code

X

Molecule name

(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid

Formula

C18 H23 Cl N2 O3

Formal charge

0

Molecular weight

350.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2CC1C(=O)NC(C3CCCCC3)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CCCCC3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2C[C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1

IUPAC InChI key

CURRXVCCZQBGQB-HZPDHXFCSA-N
E0N

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-08

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned