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SummaryGeometryRelated PDB entries

A7O

Summary
Name:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
Formula:C30 H34 N2 O6
Formal charge:0
Formula weight:518.601 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
OpenEye OEToolkits2.0.6[4-[[(2~{S})-2,3-bis(oxidanyl)propoxy]methyl]pyridin-2-yl]-[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxy-phenyl]azetidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO
InChIInChI1.03InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
InChIKeyInChI1.03LTTJGQBDGMNWHJ-SANMLTNESA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@@H](O)CO)ccn5
SMILESCACTVS3.385COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](O)CO)ccn5
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O
SMILESOpenEye OEToolkits2.0.6COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(ccn5)COCC(CO)O

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건을2024-07-17부터공개중

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