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JC2

Summary
Name:(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
Formula:C19 H31 N4 O7 P
Formal charge:0
Formula weight:458.446 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H31N4O7P/c1-13(2)10-16(17(24)22-15(8-9-20)18(25)26)23-31(28,29)12-21-19(27)30-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t15-,16-/m0/s1
InChIKeyInChI1.03MUFQKMHBCUDSGW-HOTGVXAUSA-N
SMILES_CANONICALCACTVS3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCN)C(O)=O
SMILESCACTVS3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
SMILESOpenEye OEToolkits2.0.6CC(C)CC(C(=O)NC(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

217705

PDB entries from 2024-03-27

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