Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2DD : Summary

Code

2DD

One-letter code

X

Molecule name

3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(5-chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.5.0 3-(5-chloro-2,4-dihydroxy-phenyl)-N-[(4-sulfamoylphenyl)methyl]-2H-pyrazole-4-carboxamide

Formula

C17 H15 Cl N4 O5 S

Formal charge

0

Molecular weight

422.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

IUPAC InChI key

OOHYJGNSESWEFT-UHFFFAOYSA-N
2DD

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-02

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned