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Summary Geometry Related PDB entries

QI1

Summary

Name:	4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
Formula:	C18 H20 Cl2 N2 O2
Formal charge:	0
Formula weight:	367.27 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
OpenEye OEToolkits	1.7.0	4-[bis[(4-chlorophenyl)methyl]amino]-N-hydroxy-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
SMILES_CANONICAL	CACTVS	3.370	ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
SMILES	CACTVS	3.370	ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl
InChI	InChI	1.03	InChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)
InChIKey	InChI	1.03	DFRQCUSEVBJDPJ-UHFFFAOYSA-N

224931

數據於2024-09-11公開中

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