Chemical Components in the PDB

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9CT : Summary

Code

9CT

One-letter code

X

Molecule name

~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide

Formula

C23 H26 N4 O4

Formal charge

0

Molecular weight

422.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC

IUPAC InChI

InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)

IUPAC InChI key

KYCYQUFXRBXHGL-UHFFFAOYSA-N
9CT

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-09

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned