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1D6 : Summary

Code

1D6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H20 Cl N O7

Formal charge

0

Molecular weight

505.903 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1ccc(cc1)N5C(=O)C(O)=C(C(=O)c2cccc(c2)C)C5c3cc4OCOc4c(Cl)c3
SMILES CACTVS 3.370 Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([CH]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O
Canonical SMILES CACTVS 3.370 Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O

IUPAC InChI

InChI=1S/C27H20ClNO7/c1-14-3-2-4-16(9-14)24(32)22-23(17-11-19(28)26-20(12-17)35-13-36-26)29(27(34)25(22)33)18-7-5-15(6-8-18)10-21(30)31/h2-9,11-12,23,33H,10,13H2,1H3,(H,30,31)/t23-/m0/s1

IUPAC InChI key

UREMFAJAZZTMEH-QHCPKHFHSA-N
1D6

wwPDB Information

Atom count

56 (36 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