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Summary Geometry Related PDB entries

1LH

Summary

Name:	(2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
Formula:	C21 H29 Cl F N3 O2
Formal charge:	2
Formula weight:	409.925 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC
InChI	InChI	1.03	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
InChIKey	InChI	1.03	MPOXTYMLTZWDMB-KBXCAEBGSA-P
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILES	CACTVS	3.370	CC[CH]([NH2+][CH](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)NCC[NH3+]
SMILES	OpenEye OEToolkits	1.7.6	CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)NCC[NH3+]

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PDB entries from 2024-07-10

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