Chemical Components in the PDB

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9NX : Summary

Code

9NX

One-letter code

X

Molecule name

5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-bromanyl-2-methoxy-4-[(~{E})-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

Formula

C17 H15 Br N4 O2 S

Formal charge

0

Molecular weight

419.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
SMILES OpenEye OEToolkits 2.0.6 COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3
Canonical SMILES CACTVS 3.385 COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3

IUPAC InChI

InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+

IUPAC InChI key

DARDDBZKGVEVKB-VXLYETTFSA-N
9NX

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-01

Status

Released

Obsoleted

Not Assigned