Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L77 : Summary

Code

L77

One-letter code

X

Molecule name

2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide
OpenEye OEToolkits 2.0.7 2-chloranyl-6-fluoranyl-~{N}-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide

Formula

C22 H15 Cl F4 N2 O3 S

Formal charge

0

Molecular weight

498.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(=O)c1c(cccc1Cl)F)c2cc3N(CCc3cc2)S(=O)(=O)c4cc(ccc4)C(F)(F)F
SMILES CACTVS 3.385 Fc1cccc(Cl)c1C(=O)Nc2ccc3CCN(c3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)NC(=O)c4c(cccc4Cl)F)C(F)(F)F
Canonical SMILES CACTVS 3.385 Fc1cccc(Cl)c1C(=O)Nc2ccc3CCN(c3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)NC(=O)c4c(cccc4Cl)F)C(F)(F)F

IUPAC InChI

InChI=1S/C22H15ClF4N2O3S/c23-17-5-2-6-18(24)20(17)21(30)28-15-8-7-13-9-10-29(19(13)12-15)33(31,32)16-4-1-3-14(11-16)22(25,26)27/h1-8,11-12H,9-10H2,(H,28,30)

IUPAC InChI key

QZUQDSDXWBNSPD-UHFFFAOYSA-N
L77

wwPDB Information

Atom count

48 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned