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A1ANF : Summary

Code

A1ANF

One-letter code

X

Molecule name

1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.7 1-(2-chlorophenyl)-2-pyrrolidin-1-yl-ethanone

Formula

C12 H14 Cl N O

Formal charge

0

Molecular weight

223.699 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CN1CCCC1)c1ccccc1Cl
SMILES CACTVS 3.385 Clc1ccccc1C(=O)CN2CCCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)CN2CCCC2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccccc1C(=O)CN2CCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)CN2CCCC2)Cl

IUPAC InChI

InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2

IUPAC InChI key

BDGKBEOKGJRBPL-UHFFFAOYSA-N
A1ANF

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned