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Summary Geometry Related PDB entries

5EM

Summary

Name:	N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
Formula:	C22 H22 N4 O3
Formal charge:	0
Formula weight:	390.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
OpenEye OEToolkits	1.9.2	4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
InChI	InChI	1.03	InChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKey	InChI	1.03	VVHQDGBAFRDCKP-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILES	CACTVS	3.385	CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N

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PDB entries from 2024-10-09

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