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SummaryGeometryRelated PDB entries

AAU

Summary
Name:(5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Formula:C36 H39 N3 O8
Formal charge:0
Formula weight:641.71 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
OpenEye OEToolkits1.5.0(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1-[3-(4-hydroxyphenyl)propanoyl]-5-(phenylmethyl)-1,2,4-triazepan-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5
SMILES_CANONICALCACTVS3.341COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
SMILESCACTVS3.341COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(ccc1O)CN2[C@@H]([C@@H](CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5
SMILESOpenEye OEToolkits1.5.0COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5
InChIInChI1.03InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1
InChIKeyInChI1.03LSKQYQOZDSRURR-QLWXXVCSSA-N

222415

PDB entries from 2024-07-10

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