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A1D5J : Summary

Code

A1D5J

One-letter code

X

Molecule name

(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid

Formula

C22 H22 N2 O4

Formal charge

0

Molecular weight

378.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC([CH](Oc1nc(C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C
Canonical SMILES CACTVS 3.385 COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)O[C@H](C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C

IUPAC InChI

InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

IUPAC InChI key

OUJTZYPIHDYQMC-LJQANCHMSA-N
A1D5J

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-19

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned