Chemical Components in the PDB

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1D8 : Summary

Code

1D8

One-letter code

X

Molecule name

3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
OpenEye OEToolkits 1.7.6 3-[(2S)-2-(7-chloranyl-1,3-benzodioxol-5-yl)-4-oxidanyl-5-oxidanylidene-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid

Formula

C26 H15 Cl F3 N O7

Formal charge

0

Molecular weight

545.848 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2cc(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3
SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O

IUPAC InChI

InChI=1S/C26H15ClF3NO7/c27-17-9-14(10-18-23(17)38-11-37-18)20-19(21(32)12-3-1-5-15(7-12)26(28,29)30)22(33)24(34)31(20)16-6-2-4-13(8-16)25(35)36/h1-10,20,33H,11H2,(H,35,36)/t20-/m0/s1

IUPAC InChI key

XYQJDZQSXLXEJQ-FQEVSTJZSA-N
1D8

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