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Summary Geometry Related PDB entries

5EK

Summary

Name:	N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide
Formula:	C24 H18 Cl2 N8 O2
Formal charge:	0
Formula weight:	521.358 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide
OpenEye OEToolkits	1.9.2	1-[1-(2-chlorophenyl)indol-6-yl]-3-[2-[5-(2-chlorophenyl)-1,2,3,4-tetrazol-1-yl]ethanoylamino]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(Cn2nnnc2c1ccccc1Cl)NNC(=O)Nc3cc4c(cc3)ccn4c5ccccc5Cl
InChI	InChI	1.03	InChI=1S/C24H18Cl2N8O2/c25-18-6-2-1-5-17(18)23-29-31-32-34(23)14-22(35)28-30-24(36)27-16-10-9-15-11-12-33(21(15)13-16)20-8-4-3-7-19(20)26/h1-13H,14H2,(H,28,35)(H2,27,30,36)
InChIKey	InChI	1.03	WJGUKFYAVSWTRD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1n2ccc3ccc(NC(=O)NNC(=O)Cn4nnnc4c5ccccc5Cl)cc23
SMILES	CACTVS	3.385	Clc1ccccc1n2ccc3ccc(NC(=O)NNC(=O)Cn4nnnc4c5ccccc5Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2nnnn2CC(=O)NNC(=O)Nc3ccc4ccn(c4c3)c5ccccc5Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2nnnn2CC(=O)NNC(=O)Nc3ccc4ccn(c4c3)c5ccccc5Cl)Cl

222415

건을2024-07-10부터공개중

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