Chemical Components in the PDB

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IYJ : Summary

Code

IYJ

One-letter code

X

Molecule name

(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
OpenEye OEToolkits 2.0.7 6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine

Formula

C9 H7 Cl2 N5

Formal charge

0

Molecular weight

256.091 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1Cl)c1nnc(N)nc1N
SMILES CACTVS 3.385 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N
Canonical SMILES CACTVS 3.385 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N

IUPAC InChI

InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

IUPAC InChI key

PYZRQGJRPPTADH-UHFFFAOYSA-N
IYJ

wwPDB Information

Atom count

23 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-04

Last modified at

2023-11-17

Status

Released

Obsoleted

Not Assigned