Chemical Components in the PDB

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04A : Summary

Code

04A

One-letter code

X

Molecule name

N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)

Synonyms

BPTES

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
OpenEye OEToolkits 1.7.6 2-phenyl-N-[5-[2-[2-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C24 H24 N6 O2 S3

Formal charge

0

Molecular weight

524.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
SMILES CACTVS 3.370 O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4
Canonical SMILES CACTVS 3.370 O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4

IUPAC InChI

InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)

IUPAC InChI key

MDJIPXYRSZHCFS-UHFFFAOYSA-N
04A

wwPDB Information

Atom count

59 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned