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Summary Geometry Related PDB entries

CXD

Summary

Name:	4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide
Formula:	C18 H10 Cl3 F N4 O2
Formal charge:	0
Formula weight:	439.655 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-N-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-1H-imidazole-5-carboxamide
OpenEye OEToolkits	1.9.2	4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3
InChI	InChI	1.03	InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26)
InChIKey	InChI	1.03	FCSGFPSBYUHMIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N
SMILES	CACTVS	3.385	Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl

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