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PRD_000293

Summary
Name:INHIBITOR AC-ESMD-CHO
Formula:C19 H32 N4 O10 S
Fomular weight:508.543
Component type:peptide-like
Polymer sequences:ACE, GLU, SER, MET, ASJ
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer
Families:FAM_000132

ProgramVersionName
ACDLabs12.01N-acetyl-L-alpha-glutamyl-L-seryl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-methioninamide
OpenEye OEToolkits1.7.6(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(CC(=O)O)CO)CCSC)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO
InChIInChI1.03InChI=1S/C19H32N4O10S/c1-10(26)20-12(3-4-15(27)28)18(32)23-14(9-25)19(33)22-13(5-6-34-2)17(31)21-11(8-24)7-16(29)30/h11-14,24-25H,3-9H2,1-2H3,(H,20,26)(H,21,31)(H,22,33)(H,23,32)(H,27,28)(H,29,30)
InChIKeyInChI1.03OEYXBNAGDWPJAX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O
SMILESCACTVS3.370CSCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)CO
SMILESOpenEye OEToolkits1.7.6CC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)CO

221051

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