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Summary Geometry Related PDB entries

B6J

Summary

Name:	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
Formula:	C18 H14 N6 O2
Formal charge:	0
Formula weight:	346.343 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
OpenEye OEToolkits	2.0.6	3-[2,4-bis(azanyl)-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O
InChI	InChI	1.03	InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
InChIKey	InChI	1.03	UJIAQDJKSXQLIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
SMILES	CACTVS	3.385	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O

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