Chemical Components in the PDB

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1LJ : Summary

Code

1LJ

One-letter code

X

Molecule name

1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
OpenEye OEToolkits 1.7.6 1-[(6-azanylpyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea

Formula

C19 H18 N4 O3 S

Formal charge

0

Molecular weight

382.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3
SMILES CACTVS 3.370 Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N
Canonical SMILES CACTVS 3.370 Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N

IUPAC InChI

InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)

IUPAC InChI key

CYPHXCMPISHSDL-UHFFFAOYSA-N
1LJ

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-19

Last modified at

2013-05-24

Status

Released

Obsoleted

Not Assigned