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L3H : Summary

Code

L3H

One-letter code

X

Molecule name

[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate

Formula

C21 H25 N2 O2

Formal charge

1

Molecular weight

337.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)OC2CCC[NH+](C2)C3Cc4ccccc4C3
Canonical SMILES CACTVS 3.385 O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3

IUPAC InChI

InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1

IUPAC InChI key

ISMYNYFEVMBAEI-FQEVSTJZSA-O
L3H

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

2019-07-17

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned