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SummaryGeometryRelated PDB entries

8HD

Summary
Name:N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
Formula:C35 H42 N4 O7 S
Formal charge:0
Formula weight:662.796 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits2.0.6~{N}3-[(2~{S},3~{R})-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-~{N}1-methyl-~{N}1-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N(C)Cc2nc(co2)C)Cc3ccccc3)=O)cc4)CO
InChIInChI1.03InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
InChIKeyInChI1.03PQWSVCGBIGOYSI-AJQTZOPKSA-N
SMILES_CANONICALCACTVS3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)[S](=O)(=O)c4ccc(CO)cc4
SMILESCACTVS3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)[S](=O)(=O)c4ccc(CO)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1coc(n1)CN(C)C(=O)c2cccc(c2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)CO)O
SMILESOpenEye OEToolkits2.0.6Cc1coc(n1)CN(C)C(=O)c2cccc(c2)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)CO)O

219140

PDB entries from 2024-05-01

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