Chemical Components in the PDB

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L0J : Summary

Code

L0J

One-letter code

X

Molecule name

N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[1-(2-azanylethylsulfonyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

Formula

C14 H22 N4 O4 S

Formal charge

0

Molecular weight

342.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
SMILES CACTVS 3.385 NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
SMILES OpenEye OEToolkits 2.0.7 c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3
Canonical SMILES CACTVS 3.385 NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3

IUPAC InChI

InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)

IUPAC InChI key

AMCHZZBLDUVCGF-UHFFFAOYSA-N
L0J

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-30

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned