Chemical Components in the PDB

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24Q : Summary

Code

24Q

One-letter code

X

Molecule name

6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-benzyl-4-[(methylsulfonyl)carbamoyl]phenyl}-6-(cyclohexylmethyl)pyridine-2-carboxamide
OpenEye OEToolkits 1.9.2 6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide

Formula

C28 H31 N3 O4 S

Formal charge

0

Molecular weight

505.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4)C
SMILES CACTVS 3.385 C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
SMILES OpenEye OEToolkits 1.9.2 CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4

IUPAC InChI

InChI=1S/C28H31N3O4S/c1-36(34,35)31-27(32)22-15-16-25(23(19-22)17-20-9-4-2-5-10-20)30-28(33)26-14-8-13-24(29-26)18-21-11-6-3-7-12-21/h2,4-5,8-10,13-16,19,21H,3,6-7,11-12,17-18H2,1H3,(H,30,33)(H,31,32)

IUPAC InChI key

ZNGZJFRXFZQBMG-UHFFFAOYSA-N
24Q

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-12

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned