Chemical Components in the PDB

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1FF : Summary

Code

1FF

One-letter code

X

Molecule name

1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 1-methyl-5-phenyl-pyrazole-4-carboxylic acid

Formula

C11 H10 N2 O2

Formal charge

0

Molecular weight

202.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2c(c1ccccc1)n(nc2)C
SMILES CACTVS 3.370 Cn1ncc(C(O)=O)c1c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 Cn1c(c(cn1)C(=O)O)c2ccccc2
Canonical SMILES CACTVS 3.370 Cn1ncc(C(O)=O)c1c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1c(c(cn1)C(=O)O)c2ccccc2

IUPAC InChI

InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15)

IUPAC InChI key

MXGOKNNGBUOAGF-UHFFFAOYSA-N
1FF

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-15

Last modified at

2013-02-01

Status

Released

Obsoleted

Not Assigned