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Summary Geometry Related PDB entries

6BS

Summary

Name:	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
Formula:	C25 H31 N3 O
Formal charge:	0
Formula weight:	389.533 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
OpenEye OEToolkits	2.0.4	3-[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]-~{N}-(3,3-dimethylbutyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
InChI	InChI	1.03	InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
InChIKey	InChI	1.03	XKCSLMBNFSFIEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
SMILES	CACTVS	3.385	Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C

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