Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

25G : Summary

Code

25G

One-letter code

X

Molecule name

N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide
OpenEye OEToolkits 1.9.2 6-(cyclohexylmethyl)-N-[2-(phenylmethyl)-4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2-carboxamide

Formula

C27 H28 N6 O

Formal charge

0

Molecular weight

452.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nc(ccc1)CC2CCCCC2)Nc4c(cc(c3nnnn3)cc4)Cc5ccccc5
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5

IUPAC InChI

InChI=1S/C27H28N6O/c34-27(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(26-30-32-33-31-26)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,34)(H,30,31,32,33)

IUPAC InChI key

DXIJKKFLXBIMCT-UHFFFAOYSA-N
25G

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned