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Summary Geometry Related PDB entries

A1PSC

Summary

Name:	7-fluoro-N-[(3S)-4-methylideneoxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C15 H13 F N4 O
Formal charge:	0
Formula weight:	284.288 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	7-fluoro-N-[(3S)-4-methylideneoxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	3.1.0.0	7-fluoranyl-~{N}-[(3~{S})-4-methylideneoxolan-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)NC1COCC1=C
InChI	InChI	1.06	InChI=1S/C15H13FN4O/c1-8-5-21-6-12(8)20-15-13-10-3-2-9(16)4-11(10)19-14(13)17-7-18-15/h2-4,7,12H,1,5-6H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	HBQQXXPOHPACKL-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[C@@H]4COCC4=C)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[CH]4COCC4=C)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C=C1COC[C@H]1Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	C=C1COCC1Nc2c3c4ccc(cc4[nH]c3ncn2)F

262513

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