Chemical Components in the PDB

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28L : Summary

Code

28L

One-letter code

X

Molecule name

N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-[6-tert-butyl-5-methoxy-8-(2-methoxy-6-oxidanylidene-3H-pyridin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide

Formula

C27 H29 N3 O5 S

Formal charge

0

Molecular weight

507.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C
SMILES CACTVS 3.385 COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC
Canonical SMILES CACTVS 3.385 COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC

IUPAC InChI

InChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3

IUPAC InChI key

WIFOHKJFYGHEDH-UHFFFAOYSA-N
28L

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-10

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned