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Summary Geometry Related PDB entries

D5N

Summary

Name:	(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:	C22 H29 F2 N3 O4
Formal charge:	0
Formula weight:	437.48 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
InChIKey	InChI	1.03	KGOMDHWIUMATAD-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
SMILES	CACTVS	3.385	O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1c2ccnn2C[C@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1c2ccnn2CC(CN3CCOCC3)O)OC4CCCC4)OC(F)F

222415

数据于2024-07-10公开中

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