Structural Complex
Chemical ID: PRD_000989
IUPAC Name: ISOAMYLPHOSPHONYL-GLY-PRO-ALA
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C15 H28 N3 O6 P
Molecular weight: 377.373
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(R)-hydroxy(3-methylbutyl)phosphoryl]glycyl-L-prolyl-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-1-[2-[[3-methylbutyl(oxidanyl)phosphoryl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)C)C1N(C(=O)CNP(=O)(O)CCC(C)C)CCC1
InChI InChI 1.03 InChI=1S/C15H28N3O6P/c1-10(2)6-8-25(23,24)16-9-13(19)18-7-4-5-12(18)14(20)17-11(3)15(21)22/h10-12H,4-9H2,1-3H3,(H,17,20)(H,21,22)(H2,16,23,24)/t11-,12+/m1/s1
InChIKey InChI 1.03 FMIAZEMENAMIGY-NEPJUHHUSA-N
SMILES_CANONICAL CACTVS 3.370 CC(C)CC[P](O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
SMILES CACTVS 3.370 CC(C)CC[P](O)(=O)NCC(=O)N1CCC[CH]1C(=O)N[CH](C)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNP(=O)(CCC(C)C)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCP(=O)(NCC(=O)N1CCCC1C(=O)NC(C)C(=O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 53364400
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