Chemical Components in the PDB

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JWA : Summary

Code

JWA

One-letter code

X

Molecule name

N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[[4-[3-(cyclopentylsulfamoyl)-4-methyl-phenyl]-3-methyl-1,2-oxazol-5-yl]methyl]ethanamide

Formula

C19 H25 N3 O4 S

Formal charge

0

Molecular weight

391.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1c2c(noc2CNC(=O)C)C)C)S(=O)(=O)NC3CCCC3
SMILES CACTVS 3.385 CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)C
Canonical SMILES CACTVS 3.385 CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)C

IUPAC InChI

InChI=1S/C19H25N3O4S/c1-12-8-9-15(19-13(2)21-26-17(19)11-20-14(3)23)10-18(12)27(24,25)22-16-6-4-5-7-16/h8-10,16,22H,4-7,11H2,1-3H3,(H,20,23)

IUPAC InChI key

WUVRAMLGTYQHNJ-UHFFFAOYSA-N
JWA

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned