Chemical Components in the PDB

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8N7 : Summary

Code

8N7

One-letter code

X

Molecule name

6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 6-(cyclohexylmethyl)-~{N}-[2-(oxan-4-yloxy)-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2-carboxamide

Formula

C25 H30 N6 O3

Formal charge

0

Molecular weight

462.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c4nc(C(Nc1c(cc(cc1)c2nnnn2)OC3CCOCC3)=O)ccc4)C5CCCCC5
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5

IUPAC InChI

InChI=1S/C25H30N6O3/c32-25(22-8-4-7-19(26-22)15-17-5-2-1-3-6-17)27-21-10-9-18(24-28-30-31-29-24)16-23(21)34-20-11-13-33-14-12-20/h4,7-10,16-17,20H,1-3,5-6,11-15H2,(H,27,32)(H,28,29,30,31)

IUPAC InChI key

TYBWDMQVDBFQCS-UHFFFAOYSA-N
8N7

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-21

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned