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Summary Geometry Related PDB entries

6GH

Summary

Name:	N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
Formula:	C20 H18 N6 S
Formal charge:	0
Formula weight:	374.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	~{N}4,~{N}4-bis(pyridin-2-ylmethyl)-6-thiophen-3-yl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(CN(c2cc(c1ccsc1)nc(n2)N)Cc3ccccn3)nccc4
InChI	InChI	1.03	InChI=1S/C20H18N6S/c21-20-24-18(15-7-10-27-14-15)11-19(25-20)26(12-16-5-1-3-8-22-16)13-17-6-2-4-9-23-17/h1-11,14H,12-13H2,(H2,21,24,25)
InChIKey	InChI	1.03	GNKFSGIISAKKRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn3)Cc4ccccn4
SMILES	CACTVS	3.385	Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn3)Cc4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccsc4
SMILES	OpenEye OEToolkits	2.0.4	c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccsc4

223166

PDB entries from 2024-07-31

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