Chemical Components in the PDB

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JX1 : Summary

Code

JX1

One-letter code

X

Molecule name

N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide

Formula

C28 H23 N3 O5

Formal charge

0

Molecular weight

481.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC

IUPAC InChI

InChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32)

IUPAC InChI key

KKYMWBFTVXNUET-UHFFFAOYSA-N
JX1

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-15

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned