Chemical Components in the PDB

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SKX : Summary

Code

SKX

One-letter code

X

Molecule name

7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]-7-(diethylamino)-2-oxidanylidene-chromene-3-carboxamide

Formula

C25 H25 F2 N5 O4

Formal charge

0

Molecular weight

497.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2ccc(cc2OC1=O)N(CC)CC
SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C(C(=O)NC[C](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4F)F)O
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4ccc(cc4F)F)O

IUPAC InChI

InChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1

IUPAC InChI key

QYBYHULZZSKXIJ-VWLOTQADSA-N
SKX

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-07

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned