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Summary Geometry Related PDB entries

6DX

Summary

Name:	2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C21 H25 N9 O
Formal charge:	0
Formula weight:	419.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
OpenEye OEToolkits	2.0.4	2-(furan-2-yl)-~{N}5-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChI	InChI	1.03	InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
InChIKey	InChI	1.03	ATLUGIZVRICDDK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILES	CACTVS	3.385	Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N

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건을2024-07-17부터공개중

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