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Summary Geometry Related PDB entries

LFS

Summary

Name:	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate
Formula:	C21 H22 F N3 O2
Formal charge:	0
Formula weight:	367.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
OpenEye OEToolkits	1.7.6	[(1S)-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] N-(4-propan-2-ylphenyl)carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3
InChI	InChI	1.03	InChI=1S/C21H22FN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKey	InChI	1.03	OMXCIRVMHPGVCD-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1
SMILES	CACTVS	3.385	CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)cc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)F

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