Chemical Components in the PDB

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5NM : Summary

Code

5NM

One-letter code

X

Molecule name

3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one

Synonyms

JNJ-49153390

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one

Formula

C21 H22 Br N5 O3 S

Formal charge

0

Molecular weight

504.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15
SMILES OpenEye OEToolkits 2.0.4 CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15
Canonical SMILES OpenEye OEToolkits 2.0.4 CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br

IUPAC InChI

InChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3

IUPAC InChI key

WHMBFIMJAWFSJJ-UHFFFAOYSA-N
5NM

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-27

Last modified at

2015-12-04

Status

Released

Obsoleted

Not Assigned