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Summary Geometry Related PDB entries

FDH

Summary

Name:	5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
Formula:	C15 H14 Cl N7 O
Formal charge:	0
Formula weight:	343.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)
InChIKey	InChI	1.03	YDFGZXSSYDSJRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14
SMILES	CACTVS	3.385	CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl

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