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Summary Geometry Related PDB entries

A1BJR

Summary

Name:	7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C14 H13 F N4 O
Formal charge:	0
Formula weight:	272.278 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	3.1.0.0	7-fluoranyl-~{N}-[(3~{R})-oxolan-3-yl]-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NC1CCOC1
InChI	InChI	1.06	InChI=1S/C14H13FN4O/c15-8-1-2-10-11(5-8)19-14-12(10)13(16-7-17-14)18-9-3-4-20-6-9/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1
InChIKey	InChI	1.06	DYUJVZFANVHCBM-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[C@@H]4CCOC4)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[CH]4CCOC4)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCOC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCOC4

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