Chemical Components in the PDB

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6BS : Summary

Code

6BS

One-letter code

X

Molecule name

3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide

Systematic names

ProgramVersionName
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

Formula

C25 H31 N3 O

Formal charge

0

Molecular weight

389.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
SMILES CACTVS 3.385 Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C

IUPAC InChI

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)

IUPAC InChI key

XKCSLMBNFSFIEK-UHFFFAOYSA-N
6BS

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-03

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned