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SummaryGeometryRelated PDB entries

A1DKA

Summary
Name:tert-butyl [(2S,3R)-3-hydroxy-4-(3-{[4-(hydroxycarbamoyl)phenyl]methyl}-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-phenylbutan-2-yl]carbamate
Formula:C36 H45 N5 O6
Formal charge:0
Formula weight:643.772 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52tert-butyl [(2S,3R)-3-hydroxy-4-(3-{[4-(hydroxycarbamoyl)phenyl]methyl}-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits3.1.0.0~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-[3-[[4-(oxidanylcarbamoyl)phenyl]methyl]-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenyl-butan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN1CCC2(CC1)C(=O)N(CN2c1ccccc1)Cc1ccc(cc1)C(=O)NO
InChIInChI1.06InChI=1S/C36H45N5O6/c1-35(2,3)47-34(45)37-30(22-26-10-6-4-7-11-26)31(42)24-39-20-18-36(19-21-39)33(44)40(25-41(36)29-12-8-5-9-13-29)23-27-14-16-28(17-15-27)32(43)38-46/h4-17,30-31,42,46H,18-25H2,1-3H3,(H,37,45)(H,38,43)/t30-,31+/m0/s1
InChIKeyInChI1.06KYBOOIOFRQYAKA-IOWSJCHKSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN2CCC3(CC2)N(CN(Cc4ccc(cc4)C(=O)NO)C3=O)c5ccccc5
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN2CCC3(CC2)N(CN(Cc4ccc(cc4)C(=O)NO)C3=O)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN2CCC3(CC2)C(=O)N(CN3c4ccccc4)Cc5ccc(cc5)C(=O)NO)O
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CN2CCC3(CC2)C(=O)N(CN3c4ccccc4)Cc5ccc(cc5)C(=O)NO)O

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PDB entries from 2026-11-11

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