Chemical Components in the PDB

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DYX : Summary

Code

DYX

One-letter code

X

Molecule name

1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(4-chlorophenyl)-~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide

Formula

C24 H24 Cl N3 O4 S

Formal charge

0

Molecular weight

485.983 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)C4(CCCC4)c5ccc(cc5)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)C4(CCCC4)c5ccc(cc5)Cl

IUPAC InChI

InChI=1S/C24H24ClN3O4S/c1-32-19-10-8-18(9-11-19)28-22(20-14-33(30,31)15-21(20)27-28)26-23(29)24(12-2-3-13-24)16-4-6-17(25)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,26,29)

IUPAC InChI key

DDCUCVXSGYHWRJ-UHFFFAOYSA-N
DYX

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-20

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned