Chemical Components in the PDB

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N71 : Summary

Code

N71

One-letter code

X

Molecule name

N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea
OpenEye OEToolkits 2.0.6 1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(phenylsulfonyl)ethyl]urea

Formula

C13 H15 N3 O4 S

Formal charge

0

Molecular weight

309.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O
SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2

IUPAC InChI

InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)

IUPAC InChI key

XVQVTCYUFZRWGM-UHFFFAOYSA-N
N71

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned