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SummaryGeometryRelated PDB entries

A1AC4

Summary
Name:(8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
Formula:C32 H47 N5 O6 S
Formal charge:0
Formula weight:629.81 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
OpenEye OEToolkits2.0.7(5~{S})-~{N}-[(2~{S},3~{R})-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]-2-[(1~{S})-2,2-dimethylcyclopropyl]carbonyl-7-(1,3-thiazol-5-ylcarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CC2(CN(C2)C(=O)C2CC2(C)C)C(C1)C(=O)NC(C(=O)N1CCOCC1)C(C)OCC1CCCCC1)c1cncs1
InChIInChI1.06InChI=1S/C32H47N5O6S/c1-21(43-16-22-7-5-4-6-8-22)26(30(41)35-9-11-42-12-10-35)34-27(38)24-15-36(29(40)25-14-33-20-44-25)17-32(24)18-37(19-32)28(39)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,34,38)/t21-,23-,24?,26+/m1/s1
InChIKeyInChI1.06NGKYDOYICDCFRF-NZMKUBJDSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O)N6CCOCC6
SMILESCACTVS3.385C[CH](OCC1CCCCC1)[CH](NC(=O)[CH]2CN(CC23CN(C3)C(=O)[CH]4CC4(C)C)C(=O)c5scnc5)C(=O)N6CCOCC6
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]([C@@H](C(=O)N1CCOCC1)NC(=O)[C@@H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)N1CCOCC1)NC(=O)C2CN(CC23CN(C3)C(=O)C4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6

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PDB entries from 2024-11-06

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