Chemical Components in the PDB

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6TF : Summary

Code

6TF

One-letter code

X

Molecule name

N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-2-[(3~{R})-6-(methylcarbamoylamino)-2',4'-bis(oxidanylidene)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]ethanamide

Formula

C25 H24 F4 N4 O5

Formal charge

0

Molecular weight

536.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O
SMILES CACTVS 3.385 CNC(=O)Nc1ccc2c(CC[C]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[CH](C)C(F)(F)F)C3=O)c1
SMILES OpenEye OEToolkits 2.0.6 CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CCc4c3ccc(c4)NC(=O)NC)OC2=O
Canonical SMILES CACTVS 3.385 CNC(=O)Nc1ccc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[C@@H](C)C(F)(F)F)C3=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@]3(CCc4c3ccc(c4)NC(=O)NC)OC2=O

IUPAC InChI

InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1

IUPAC InChI key

VRVJKILQRBSEAG-LFPIHBKWSA-N
6TF

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-20

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned