Chemical Components in the PDB

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46K : Summary

Code

46K

One-letter code

X

Molecule name

N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
OpenEye OEToolkits 1.7.2 N-[4-[[(Z)-(7-oxidanylidene-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methyl]amino]phenyl]sulfonylethanamide

Formula

C18 H14 N4 O4 S2

Formal charge

0

Molecular weight

414.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c1ccc(cc1)N\C=C2/C(=O)Nc4c2c3scnc3cc4)C
SMILES CACTVS 3.370 CC(=O)N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1
SMILES OpenEye OEToolkits 1.7.2 CC(=O)NS(=O)(=O)c1ccc(cc1)NC=C2c3c(ccc4c3scn4)NC2=O
Canonical SMILES CACTVS 3.370 CC(=O)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=O)NS(=O)(=O)c1ccc(cc1)N/C=C\2/c3c(ccc4c3scn4)NC2=O

IUPAC InChI

InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-

IUPAC InChI key

HSTYENZAXRTDNP-JYRVWZFOSA-N
46K

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned