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6Q7 : Summary

Code

6Q7

One-letter code

X

Molecule name

4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
OpenEye OEToolkits 2.0.4 4-[5-(3-~{tert}-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

Formula

C27 H26 N2 O4 S

Formal charge

0

Molecular weight

474.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O
SMILES CACTVS 3.385 CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)

IUPAC InChI key

HPXXLUZXJROKDE-UHFFFAOYSA-N
6Q7

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-20

Last modified at

2016-06-17

Status

Released

Obsoleted

Not Assigned