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Summary Geometry Related PDB entries

04A

Summary

Name:	N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
Synonyms:	BPTES
Formula:	C24 H24 N6 O2 S3
Formal charge:	0
Formula weight:	524.681 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	MDJIPXYRSZHCFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
SMILES	CACTVS	3.370	O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4

223790

PDB entries from 2024-08-14

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