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SummaryGeometryRelated PDB entries

5AM

Summary
Name:BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
Formula:C31 H42 N6 O5
Formal charge:0
Formula weight:578.702 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate
OpenEye OEToolkits1.5.0phenylmethyl N-[(1S,2S)-6-amino-1-hydroxy-1-[5-[[4-(4-phenylbutanoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2ccccc2)CCCCN)CC3)CCCc4ccccc4
SMILES_CANONICALCACTVS3.341NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2
SMILESCACTVS3.341NCCCC[CH](NC(=O)OCc1ccccc1)[CH](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)[C@H]([C@H](CCCCN)NC(=O)OCc4ccccc4)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)C(C(CCCCN)NC(=O)OCc4ccccc4)O
InChIInChI1.03InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1
InChIKeyInChI1.03LRPAFCFDXNPFAF-WNJJXGMVSA-N

227111

数据于2024-11-06公开中

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