Chemical Components in the PDB

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80V : Summary

Code

80V

One-letter code

X

Molecule name

4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
OpenEye OEToolkits 2.0.7 4-[6-[2-(4-fluorosulfonyloxyphenyl)ethynyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]-4-oxidanylidene-butanoic acid

Formula

C23 H22 F N O6 S

Formal charge

0

Molecular weight

459.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O
SMILES CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C

IUPAC InChI

InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)

IUPAC InChI key

OJLXEIKKMUTWLF-UHFFFAOYSA-N
80V

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-25

Last modified at

2021-12-10

Status

Released

Obsoleted

Not Assigned