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SummaryGeometryRelated PDB entries

NH1

Summary
Name:3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE
Formula:C29 H37 N O4 S
Formal charge:0
Formula weight:495.673 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits1.5.0(6S)-3-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5H-pyran-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C)(C)C)C)CCc4ccc(O)cc4
SMILES_CANONICALCACTVS3.341Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
SMILESCACTVS3.341Cc1cc(SC2=C(O)C[C](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c(cc1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(cc1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
InChIInChI1.03InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKeyInChI1.03ZEBFKFGJWHOOST-LJAQVGFWSA-N

219140

PDB entries from 2024-05-01

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