Chemical Components in the PDB

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9E2 : Summary

Code

9E2

One-letter code

X

Molecule name

2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

Formula

C12 H12 Cl N5 O5 S

Formal charge

0

Molecular weight

373.772 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(nn1CC(=O)Nc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-])Cl
Canonical SMILES CACTVS 3.385 Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(nn1CC(=O)Nc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-])Cl

IUPAC InChI

InChI=1S/C12H12ClN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)

IUPAC InChI key

NLLZIDRHMVNNIO-UHFFFAOYSA-N
9E2

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-11

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned