Chemical Components in the PDB

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A8L : Summary

Code

A8L

One-letter code

X

Molecule name

1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-oxidanylpiperidin-1-yl)ethanone

Formula

C19 H23 Cl N2 O2

Formal charge

0

Molecular weight

346.851 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
Canonical SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O

IUPAC InChI

InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3

IUPAC InChI key

ORYIJHQLVLSPRM-UHFFFAOYSA-N
A8L

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-19

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned