Chemical Components in the PDB

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96C : Summary

Code

96C

One-letter code

X

Molecule name

4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
OpenEye OEToolkits 2.0.6 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole

Formula

C21 H24 N2 O4

Formal charge

0

Molecular weight

368.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
SMILES CACTVS 3.385 CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C

IUPAC InChI

InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3

IUPAC InChI key

YWYCRTNRTJCKHS-UHFFFAOYSA-N
96C

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-19

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned