Chemical Components in the PDB

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1JE : Summary

Code

1JE

One-letter code

X

Molecule name

[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
OpenEye OEToolkits 1.7.6 2-[(1R)-5,8-bis(chloranyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanoic acid

Formula

C16 H17 Cl2 N O3

Formal charge

0

Molecular weight

342.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
SMILES CACTVS 3.370 CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
SMILES OpenEye OEToolkits 1.7.6 CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O
Canonical SMILES CACTVS 3.370 CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O

IUPAC InChI

InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1

IUPAC InChI key

DKHFCUNJXIAWGU-MRXNPFEDSA-N
1JE

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned