Chemical Components in the PDB

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1D9 : Summary

Code

1D9

One-letter code

X

Molecule name

3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
OpenEye OEToolkits 1.7.6 3-[(2S)-4-oxidanyl-5-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid

Formula

C26 H15 F6 N O5

Formal charge

0

Molecular weight

535.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2cccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F
SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F

IUPAC InChI

InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,35H,(H,37,38)/t20-/m0/s1

IUPAC InChI key

MUBQJGQKNOXGPU-FQEVSTJZSA-N
1D9

wwPDB Information

Atom count

53 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-11

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned