Chemical Components in the PDB

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KJE : Summary

Code

KJE

One-letter code

X

Molecule name

18-carboxymethoxy-cleaviminium

Systematic names

Not Assigned

Formula

C21 H25 N2 O2

Formal charge

1

Molecular weight

337.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2
SMILES OpenEye OEToolkits 2.0.7 CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
Canonical SMILES CACTVS 3.385 CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC

IUPAC InChI

InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1

IUPAC InChI key

ULODILYUCKTWMV-CGTJXYLNSA-N
KJE

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-22

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned