Chemical Components in the PDB

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A8F : Summary

Code

A8F

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H23 Cl N2 O

Formal charge

0

Molecular weight

330.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
Canonical SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3

IUPAC InChI

InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3

IUPAC InChI key

VXQIPRWKLACSKZ-UHFFFAOYSA-N
A8F

wwPDB Information

Atom count

46 (23 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