PRD_000427

FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000427 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1FIV.

Chemical Details

Formal Charge0
Atom Count119
Chiral Atom Count6
Bond Count122
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

NameFIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-5-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC46 H58 N6 O9
Molecular Weight838.988
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CCC(=O)O)Cc4c3ccccc3ccc4
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)[CH](O)CC(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CC(=O)NC(CCC(=O)O)C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)O)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C
InChIInChI1.03 InChI=1S/C46H58N6O9/c1-26(2)22-36(50-46(61)42(27(3)4)52-45(60)38(48-28(5)53)24-32-17-11-15-30-13-7-9-19-34(30)32)39(54)25-40(55)49-35(20-21-41(56)57)44(59)51-37(43(47)58)23-31-16-10-14-29-12-6-8-18-33(29)31/h6-19,26-27,35-39,42,54H,20-25H2,1-5H3,(H2,47,58)(H,48,53)(H,49,55)(H,50,61)(H,51,59)(H,52,60)(H,56,57)/t35-,36-,37+,38-,39+,42+/m1/s1
InChIKeyInChI1.03 CFJSRALSOWEJGV-UNYVCPFFSA-N

Related Resource References

Resource NameReference
PubChem 449338