BIRD-PRD_000822: ALKIDNMD peptide

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000822
• Status: Status: REF ONLY
• Name: ALKIDNMD peptide

BIRD information

• Type: Cyclic peptide / Enzyme inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Annotation

• Function: inhibitor of LEDGF binding on HIV Integrase, class 1 / Info source: PubMed: 21850718

Source

• Homo sapiens (human), :

External info

• PubChem: 54765315

Family

peptide inhibitors binding at the LEDGF binding site

LEDGF peptide / ALKIDNLD peptide / SLKIDNMD peptide / ALKIDNMD peptide / SLKIDNED peptide / SRKIDNLD peptide / SHKIDNLD peptide / SLKIDNLD peptide / ATKIDNLD peptide

Chemical information

Composition

Formula: C₃₈H₆₅N₁₀O₁₃S / Formula weight: 902.047

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C
• CACTVS 3.370: CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCSC)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O
• OpenEye OEToolkits 1.7.6: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CCSC)CC(=O)N)CC(=O)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CCSC)CC(=O)N)CC(=O)O

InChI

• InChI 1.03: InChI=1S/C38H64N10O13S/c1-7-19(4)30-38(61)47-26(17-29(52)53)37(60)45-24(15-27(40)49)36(59)43-22(11-13-62-6)32(55)46-25(16-28(50)51)34(57)41-20(5)31(54)44-23(14-18(2)3)35(58)42-21(33(56)48-30)10-8-9-12-39/h18-26,30H,7-17,39H2,1-6H3,(H2,40,49)(H,41,57)(H,42,58)(H,43,59)(H,44,54)(H,45,60)(H,46,55)(H,47,61)(H,48,56)(H,50,51)(H,52,53)/p+1/t19-,20?,21?,22?,23?,24?,25?,26-,30-/m0/s1

InChIKey

• InChI 1.03: RWZWJBTXFGUBHV-PKYZAPEYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo(L-alanyl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-methionyl-L-alpha-aspartyl)
• OpenEye OEToolkits 1.7.6: 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-23-(2-methylpropyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium

PDB entries

Showing all 1 items

PDB-3avj:
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site