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Summary Geometry Related PDB entries

5D3

Summary

Name:	10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
Formula:	C20 H17 N5 O2 S3
Formal charge:	0
Formula weight:	455.576 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
InChIKey	InChI	1.03	UYFZCWXRMHSLTC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
SMILES	CACTVS	3.385	CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5
SMILES	OpenEye OEToolkits	2.0.7	CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5

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