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Summary Geometry Related PDB entries

QSV

Summary

Name:	(2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
Formula:	C20 H24 N8 S
Formal charge:	0
Formula weight:	408.523 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
OpenEye OEToolkits	2.0.7	1-methyl-3-[(~{E})-1-[8-[(~{E})-~{C}-methyl-~{N}-[(~{N}-methylcarbamimidoyl)amino]carbonimidoyl]dibenzothiophen-2-yl]ethylideneamino]guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3)\C(=N\N/C(NC)=N)C
InChI	InChI	1.03	InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+
InChIKey	InChI	1.03	XCSSSGMWRCNFBK-KOZSXFMUSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC
SMILES	CACTVS	3.385	CNC(=N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N/N=C(/c1cc2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)/C)\C)/NC
SMILES	OpenEye OEToolkits	2.0.7	CC(=NNC(=N)NC)c1ccc2c(c1)c3cc(ccc3s2)C(=NNC(=N)NC)C

218196

PDB entries from 2024-04-10

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