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Summary Geometry Related PDB entries

6GM

Summary

Name:	4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
Formula:	C22 H20 N6 O
Formal charge:	0
Formula weight:	384.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
OpenEye OEToolkits	2.0.4	4-[2-azanyl-6-[bis(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O
InChI	InChI	1.03	InChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)
InChIKey	InChI	1.03	LXSAXBJSZAHFFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
SMILES	CACTVS	3.385	Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	2.0.4	c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O

223166

数据于2024-07-31公开中

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