Chemical Components in the PDB

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UJC : Summary

Code

UJC

One-letter code

X

Molecule name

(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
OpenEye OEToolkits 2.0.7 (1~{S})-7-[[3-fluoranyl-5-(trifluoromethyl)phenyl]carbonylamino]-~{N}-methyl-1-(2-methylphenyl)-3-oxidanylidene-1,2-dihydroisoindole-5-carboxamide

Formula

C25 H19 F4 N3 O3

Formal charge

0

Molecular weight

485.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c21)c1ccccc1C)C(=O)NC
SMILES CACTVS 3.385 CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[CH](NC(=O)c3c1)c4ccccc4C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[C@@H](NC(=O)c3c1)c4ccccc4C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2

IUPAC InChI

InChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1

IUPAC InChI key

CIGJKSFOADUAIC-NRFANRHFSA-N
UJC

wwPDB Information

Atom count

54 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-05

Last modified at

2023-11-17

Status

Released

Obsoleted

Not Assigned