Chemical Components in the PDB

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N3Q : Summary

Code

N3Q

One-letter code

X

Molecule name

2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol

Formula

C12 H14 Cl2 N4 O2

Formal charge

0

Molecular weight

317.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO
Canonical SMILES CACTVS 3.385 OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO

IUPAC InChI

InChI=1S/C12H14Cl2N4O2/c13-9-5-8(18(1-3-19)2-4-20)6-10(14)11(9)12-15-7-16-17-12/h5-7,19-20H,1-4H2,(H,15,16,17)

IUPAC InChI key

KTFYALGLEDTFHG-UHFFFAOYSA-N
N3Q

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-11

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned