Chemical Components in the PDB

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1LH : Summary

Code

1LH

One-letter code

X

Molecule name

(2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
OpenEye OEToolkits 1.7.6 [(2S)-4-(2-azaniumylethylamino)-4-oxidanylidene-butan-2-yl]-[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium

Formula

C21 H29 Cl F N3 O2

Formal charge

2

Molecular weight

409.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC
SMILES CACTVS 3.370 CC[CH]([NH2+][CH](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILES OpenEye OEToolkits 1.7.6 CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)NCC[NH3+]
Canonical SMILES CACTVS 3.370 CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)NCC[NH3+]

IUPAC InChI

InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/p+2/t14-,18+/m0/s1

IUPAC InChI key

MPOXTYMLTZWDMB-KBXCAEBGSA-P
1LH

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned