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Summary Geometry Related PDB entries

1EF

Summary

Name:	N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
Formula:	C25 H25 N5 O3
Formal charge:	0
Formula weight:	443.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
OpenEye OEToolkits	1.7.6	4-methyl-N-[[1-[(2R)-1-naphthalen-2-yl-4-(oxidanylamino)-4-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
InChI	InChI	1.03	InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1
InChIKey	InChI	1.03	QIIHKUBWBJHTFJ-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3
SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO

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PDB entries from 2024-07-17

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