Chemical Components in the PDB

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1DE : Summary

Code

1DE

One-letter code

X

Molecule name

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

Formula

C23 H13 Cl2 N O7 S

Formal charge

0

Molecular weight

518.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C2=C(O)C(=O)N(c1cc(C(=O)O)ccc1)C2c4cc3OCOc3c(Cl)c4)c5sc(Cl)cc5
SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O

IUPAC InChI

InChI=1S/C23H13Cl2NO7S/c24-13-7-11(8-14-21(13)33-9-32-14)18-17(19(27)15-4-5-16(25)34-15)20(28)22(29)26(18)12-3-1-2-10(6-12)23(30)31/h1-8,18,28H,9H2,(H,30,31)/t18-/m0/s1

IUPAC InChI key

FYJSIGVCZLLXAT-SFHVURJKSA-N
1DE

wwPDB Information

Atom count

47 (34 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