Chemical Components in the PDB

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GJL : Summary

Code

GJL

One-letter code

X

Molecule name

4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

Formula

C16 H17 N3 O5 S

Formal charge

0

Molecular weight

363.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
Canonical SMILES CACTVS 3.385 CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C

IUPAC InChI

InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3

IUPAC InChI key

BPPVUXSMLBXYGG-UHFFFAOYSA-N
GJL

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-31

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned