Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LB5 : Summary

Code

LB5

One-letter code

X

Molecule name

~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

Formula

C26 H32 N6 O3 S

Formal charge

0

Molecular weight

508.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)NC(CCC4CCCCC4)C(=O)N
Canonical SMILES CACTVS 3.385 Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N

IUPAC InChI

InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1

IUPAC InChI key

MYJMLFRMWQAWML-FQEVSTJZSA-N
LB5

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned