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Summary Geometry Related PDB entries

A1CS9

Summary

Name:	4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-5-yl}-2,6-difluorophenol
Formula:	C21 H16 F2 N4 O3
Formal charge:	0
Formula weight:	410.374 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-5-yl}-2,6-difluorophenol
OpenEye OEToolkits	3.1.0.0	4-[7-[(2~{S})-4-[2,4-bis(azanyl)pyrimidin-5-yl]but-3-yn-2-yl]-1,3-benzodioxol-5-yl]-2,6-bis(fluoranyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncc(C#CC(C)c2cc(cc3OCOc23)c2cc(F)c(O)c(F)c2)c(N)n1
InChI	InChI	1.06	InChI=1S/C21H16F2N4O3/c1-10(2-3-11-8-26-21(25)27-20(11)24)14-4-12(7-17-19(14)30-9-29-17)13-5-15(22)18(28)16(23)6-13/h4-8,10,28H,9H2,1H3,(H4,24,25,26,27)/t10-/m0/s1
InChIKey	InChI	1.06	FXYCSTIEUXOFNI-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](C#Cc1cnc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES	CACTVS	3.385	C[CH](C#Cc1cnc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](C#Cc1cnc(nc1N)N)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C#Cc1cnc(nc1N)N)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F

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