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Summary Geometry Related PDB entries

I5U

Summary

Name:	N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
Formula:	C27 H29 N5 O2 S2
Formal charge:	0
Formula weight:	519.681 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
OpenEye OEToolkits	1.7.6	N'-[3-[[(2R)-1-azanyl-3-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]propan-2-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@H])c2sccc2)c3)=C(\N)c4sccc4
InChI	InChI	1.03	InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m1/s1
InChIKey	InChI	1.03	KEUPBLDQGUHFOB-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
SMILES	CACTVS	3.385	NC[CH](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc(c3)/N=C(\c4cccs4)/N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N

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