Chemical Components in the PDB

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KB2 : Summary

Code

KB2

One-letter code

X

Molecule name

(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one

Systematic names

ProgramVersionName
ACDLabs 11.02 (3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one
OpenEye OEToolkits 1.6.1 (3S)-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]-1,2,3-triazol-1-yl]heptan-2-one

Formula

C24 H33 N5 O

Formal charge

0

Molecular weight

407.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
SMILES CACTVS 3.352 CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3
Canonical SMILES CACTVS 3.352 CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3

IUPAC InChI

InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1

IUPAC InChI key

XHOTUPQHXLRCJV-UPVQGACJSA-N
KB2

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned