Chemical Components in the PDB

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1LS : Summary

Code

1LS

One-letter code

X

Molecule name

1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
OpenEye OEToolkits 1.7.6 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea

Formula

C18 H22 N4 O2 S2

Formal charge

0

Molecular weight

390.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
SMILES CACTVS 3.370 O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
Canonical SMILES CACTVS 3.370 O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3

IUPAC InChI

InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)

IUPAC InChI key

NIADLWNDYLCGNO-UHFFFAOYSA-N
1LS

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-21

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned