Chemical Components in the PDB

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5LR : Summary

Code

5LR

One-letter code

X

Molecule name

5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Formula

C22 H24 Cl N3 O2 S

Formal charge

0

Molecular weight

429.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES OpenEye OEToolkits 2.0.4 CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)

IUPAC InChI key

MAOQHBNJMHYTOS-UHFFFAOYSA-N
5LR

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned