Chemical Components in the PDB

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2D7 : Summary

Code

2D7

One-letter code

X

Molecule name

N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.5.0 3-(5-chloro-2,4-dihydroxy-phenyl)-N-(4-ethanoylphenyl)-2H-pyrazole-4-carboxamide

Formula

C18 H14 Cl N3 O4

Formal charge

0

Molecular weight

371.774 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C
SMILES CACTVS 3.341 CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
Canonical SMILES CACTVS 3.341 CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl

IUPAC InChI

InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

IUPAC InChI key

BTTFXKUTBNGQTP-UHFFFAOYSA-N
2D7

wwPDB Information

Atom count

40 (26 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

2011-06-04

Status

Released

Obsoleted

Not Assigned