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Summary Geometry Related PDB entries

A1C0J

Summary

Name:	(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol
Formula:	C20 H22 F2 N4 O2
Formal charge:	0
Formula weight:	388.411 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol
OpenEye OEToolkits	3.1.0.0	(2~{S},3~{R})-1-[4-[4-(3-azanyloxetan-3-yl)phenyl]-7,7-bis(fluoranyl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methyl-azetidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1(COC1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CC(O)C1C
InChI	InChI	1.06	InChI=1S/C20H22F2N4O2/c1-11-15(27)8-26(11)18-24-16(14-6-7-20(21,22)17(14)25-18)12-2-4-13(5-3-12)19(23)9-28-10-19/h2-5,11,15,27H,6-10,23H2,1H3/t11-,15+/m0/s1
InChIKey	InChI	1.06	RINFZESEJWASIN-XHDPSFHLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1[C@H](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
SMILES	CACTVS	3.385	C[CH]1[CH](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1[C@@H](CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1C(CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O

250359

PDB entries from 2026-03-11

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