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Summary Geometry Related PDB entries

ODY

Summary

Name:	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
Formula:	C28 H28 F N O4
Formal charge:	0
Formula weight:	461.525 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
OpenEye OEToolkits	2.0.7	(2~{S})-2-[4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-8-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
InChI	InChI	1.03	InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
InChIKey	InChI	1.03	UEGMBSNOWSMURK-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
SMILES	CACTVS	3.385	CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C([C@@H](Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O

218853

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