Chemical Components in the PDB

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JDE : Summary

Code

JDE

One-letter code

X

Molecule name

(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate

Formula

C17 H15 N3 O3

Formal charge

0

Molecular weight

309.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3
Canonical SMILES CACTVS 3.385 COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3

IUPAC InChI

InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)

IUPAC InChI key

JWEGKKOSKAIWMV-UHFFFAOYSA-N
JDE

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned