Chemical Components in the PDB

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7L3 : Summary

Code

7L3

One-letter code

X

Molecule name

(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 2.0.6 (5~{Z})-5-(4-~{tert}-butylphenyl)sulfonylimino-4-methyl-1,3,4-thiadiazole-2-sulfonamide

Formula

C13 H18 N4 O4 S3

Formal charge

0

Molecular weight

390.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(c1ccc(cc1)S(=O)(=O)\N=C2/SC(S(=O)(N)=O)=NN2C)C
SMILES CACTVS 3.385 CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C13H18N4O4S3/c1-13(2,3)9-5-7-10(8-6-9)24(20,21)16-11-17(4)15-12(22-11)23(14,18)19/h5-8H,1-4H3,(H2,14,18,19)/b16-11-

IUPAC InChI key

NSQKDLKNBCRMRT-WJDWOHSUSA-N
7L3

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-08

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned