Structural Complex
Chemical ID: PRD_001030
IUPAC Name: ACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C26 H41 Cl N5 O7
Molecular weight: 571.086
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-acetyl-L-phenylalanyl-L-alpha-glutamyl-6-ammonio-N-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]-L-norleucinamide
OpenEye OEToolkits 1.7.6 [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-4-chloranyl-3-oxidanyl-butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(=O)O)CCCC[NH3+])C
InChI InChI 1.03 InChI=1S/C26H40ClN5O7/c1-16(22(34)15-27)29-24(37)19(10-6-7-13-28)31-25(38)20(11-12-23(35)36)32-26(39)21(30-17(2)33)14-18-8-4-3-5-9-18/h3-5,8-9,16,19-22,34H,6-7,10-15,28H2,1-2H3,(H,29,37)(H,30,33)(H,31,38)(H,32,39)(H,35,36)/p+1
InChIKey InChI 1.03 IQQFCUWOUHAXMY-UHFFFAOYSA-O
SMILES_CANONICAL CACTVS 3.370 C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H](O)CCl
SMILES CACTVS 3.370 C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(C)=O)[CH](O)CCl
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@@H](C(CCl)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C
SMILES OpenEye OEToolkits 1.7.6 CC(C(CCl)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C
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