Chemical Components in the PDB

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8PV : Summary

Code

8PV

One-letter code

X

Molecule name

N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-(phenylmethyl)-3-[(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)methylamino]benzamide

Formula

C22 H20 N6 O

Formal charge

0

Molecular weight

384.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4
SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4
Canonical SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4

IUPAC InChI

InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)

IUPAC InChI key

XWJOKKXDMHSILW-UHFFFAOYSA-N
8PV

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-27

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned