Chemical Components in the PDB

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WI4 : Summary

Code

WI4

One-letter code

X

Molecule name

N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-chlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
OpenEye OEToolkits 1.7.6 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine

Formula

C13 H10 Cl N5

Formal charge

0

Molecular weight

271.705 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1Nc2ncnc(n2)n3cccc3
SMILES CACTVS 3.370 Clc1ccccc1Nc2ncnc(n2)n3cccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1Nc2ncnc(n2)n3cccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl

IUPAC InChI

InChI=1S/C13H10ClN5/c14-10-5-1-2-6-11(10)17-12-15-9-16-13(18-12)19-7-3-4-8-19/h1-9H,(H,15,16,17,18)

IUPAC InChI key

OQHYTNFJMHVUCY-UHFFFAOYSA-N
WI4

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned