Chemical Components in the PDB

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A1ABS : Summary

Code

A1ABS

One-letter code

X

Molecule name

N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide
OpenEye OEToolkits 2.0.7 ~{N}-(3,4-dihydro-2~{H}-quinolin-1-ylcarbothioyl)propanamide

Formula

C13 H16 N2 O S

Formal charge

0

Molecular weight

248.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(=O)NC(=S)N1CCCc2ccccc21
SMILES CACTVS 3.385 CCC(=O)NC(=S)N1CCCc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)NC(=S)N1CCCc2c1cccc2
Canonical SMILES CACTVS 3.385 CCC(=O)NC(=S)N1CCCc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)NC(=S)N1CCCc2c1cccc2

IUPAC InChI

InChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)

IUPAC InChI key

JIWDKCWXODYTFV-UHFFFAOYSA-N
A1ABS

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-04

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned