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Summary Geometry Related PDB entries

HBG

Summary

Name:	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
Formula:	C25 H31 N3 O4
Formal charge:	0
Formula weight:	437.531 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
OpenEye OEToolkits	2.0.6	~{N}-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-3,5-dimethyl-~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
InChI	InChI	1.03	InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKey	InChI	1.03	PEXKZGDNGWXGSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO
SMILES	CACTVS	3.385	Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc3)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C

222624

數據於2024-07-17公開中

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