Chemical Components in the PDB

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ZJ9 : Summary

Code

ZJ9

One-letter code

X

Molecule name

~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide

Formula

C22 H21 N3 O4

Formal charge

0

Molecular weight

391.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[CH]3CCc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(cc1O)c2cc(no2)C(=O)NC3CCc4c3cccc4
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[C@@H]3CCc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(cc1O)c2cc(no2)C(=O)N[C@@H]3CCc4c3cccc4

IUPAC InChI

InChI=1S/C22H21N3O4/c1-25(2)22(28)16-9-7-14(11-19(16)26)20-12-18(24-29-20)21(27)23-17-10-8-13-5-3-4-6-15(13)17/h3-7,9,11-12,17,26H,8,10H2,1-2H3,(H,23,27)/t17-/m1/s1

IUPAC InChI key

IXWUILRSNIQHDM-QGZVFWFLSA-N
ZJ9

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-26

Last modified at

2023-11-17

Status

Released

Obsoleted

Not Assigned