PRD_000286

D-valyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-L-leucinamide

Created:2012-04-30
Last modified:  2023-09-20

PRD_000286 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1S4V.

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count3
Bond Count61
Aromatic Bond Count0

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Toggle HydrogenToggle Labels

Chemical Component Summary

NameD-valyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-L-leucinamide
Systematic Name (OpenEye OEToolkits)[(5S)-5-[[(2S)-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-7-chloranyl-6-oxidanylidene-heptyl]azanium
FormulaC18 H36 Cl N4 O3
Molecular Weight391.956
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClCC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)CC(C)C)CCCC[NH3+]
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)CCl
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(CCCC[NH3+])C(=O)CCl)NC(=O)C(C(C)C)N
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)CCl
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)CCl)NC(=O)[C@@H](C(C)C)N
InChIInChI1.03 InChI=1S/C18H35ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyInChI1.03 BFFGVNDZOIYMKV-UHFFFAOYSA-O