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Summary Geometry Related PDB entries

UP4

Summary

Name:	N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine
Formula:	C15 H19 Cl2 N O3
Formal charge:	0
Formula weight:	332.222 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[3,5-bis(chloranyl)phenyl]carbonylamino]-5,5-dimethyl-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NC(c1cc(Cl)cc(Cl)c1)=O)(C(=O)O)CCC(C)(C)C
InChI	InChI	1.03	InChI=1S/C15H19Cl2NO3/c1-15(2,3)5-4-12(14(20)21)18-13(19)9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKey	InChI	1.03	GTMNLKRWZVHZAV-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)CC[CH](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)CC[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)CCC(C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl

223532

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