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Summary Geometry Related PDB entries

5TV

Summary

Name:	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
Formula:	C18 H13 Cl2 F N2 O2
Formal charge:	0
Formula weight:	379.212 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
OpenEye OEToolkits	2.0.7	[(1~{S})-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] 3,5-bis(chloranyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C18H13Cl2FN2O2/c19-14-7-13(8-15(20)9-14)18(24)25-17(10-23-6-5-22-11-23)12-1-3-16(21)4-2-12/h1-9,11,17H,10H2/t17-/m1/s1
InChIKey	InChI	1.03	QANGFQMHUQHXKD-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
SMILES	CACTVS	3.385	Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@@H](Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F

222415

건을2024-07-10부터공개중

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