Structural Complex
Chemical ID: PRD_001238
IUPAC Name: PEPSTATIN ANALOGUE ISOVALERYL-VAL-VAL-STA-O-ET
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C25 H47 N3 O6
Molecular weight: 485.657
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-(3-methylbutanoyl)-L-valyl-N-[(3R,4R)-1-ethoxy-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide
OpenEye OEToolkits 1.7.6 ethyl (3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C
InChI InChI 1.03 InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22?,23+/m1/s1
InChIKey InChI 1.03 SMVMSLPPAGGLDL-LVLUKITMSA-N
SMILES_CANONICAL CACTVS 3.385 CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
SMILES CACTVS 3.385 CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL433050
PubChem 444340
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