Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

24Y : Summary

Code

24Y

One-letter code

X

Molecule name

3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 3-chloranyl-5-[2-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

Formula

C19 H14 Cl N5 O

Formal charge

0

Molecular weight

363.8 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC4=CC(c2nc(nn2c1ncccc1C)c3ccccc3)=CNC4=O
SMILES CACTVS 3.385 Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl
Canonical SMILES CACTVS 3.385 Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl

IUPAC InChI

InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)

IUPAC InChI key

NVMAHFDIMUFGEC-UHFFFAOYSA-N
24Y

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-29

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned