Chemical Components in the PDB

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FJH : Summary

Code

FJH

One-letter code

X

Molecule name

~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide

Formula

C27 H23 N3 O4

Formal charge

0

Molecular weight

453.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2cc(ccc2n1)C(=O)Nc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc5c(c4)OCCO5
Canonical SMILES CACTVS 3.385 Cc1ccc2cc(ccc2n1)C(=O)Nc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc5c(c4)OCCO5

IUPAC InChI

InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)

IUPAC InChI key

RZQWMJAOUJLEAM-UHFFFAOYSA-N
FJH

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-11

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned