Chemical Components in the PDB

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E2L : Summary

Code

E2L

One-letter code

X

Molecule name

2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine

Formula

C20 H23 Cl N2 O

Formal charge

0

Molecular weight

342.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCCC4CCCNC4
Canonical SMILES CACTVS 3.385 Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCNC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCC[C@@H]4CCCNC4

IUPAC InChI

InChI=1S/C20H23ClN2O/c21-16-9-10-20-18(13-16)23(17-7-1-2-8-19(17)24-20)12-4-6-15-5-3-11-22-14-15/h1-2,7-10,13,15,22H,3-6,11-12,14H2/t15-/m0/s1

IUPAC InChI key

WQNGMCVEBYRHCN-HNNXBMFYSA-N
E2L

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

2019-10-02

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned