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- BIRD-PRD_001208: Stapled peptide (ACE)NWFNITN(DIV)LW(MK8)I(LYV)KKK -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001208
StatusStatus: REF ONLY
NameStapled peptide (ACE)NWFNITN(DIV)LW(MK8)I(LYV)KKK

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BIRD information

TypePeptide-like / Unknown
Details
  • MODIFIED FRAGMENT OF HIV GLYCOPROTEIN (GP41)
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C106H165N27O28P / Formula weight: 2296.582
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC(N)=O)NC(C)=O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CC(N)=O)C(=O)N[C]4(C)CC=CCCC[C](C)(NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](CC(C)C)NC4=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CCNC(=O)CNC(=O)[CH](N)CO[P](O)(O)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC1(CC=CCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)Cc2c[nH]c3c2cccc3)(C)C(=O)NC(C(C)CC)C(=O)NC(CCNC(=O)CNC(=O)C(COP(=O)(O)O)N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(CC(=O)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(=O)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]4(C)C\C=C\CCC[C@](C)(NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CC(C)C)NC4=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCNC(=O)CNC(=O)[C@@H](N)CO[P](O)(O)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@]1(CC=CCCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc2c[nH]c3c2cccc3)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCNC(=O)CNC(=O)[C@H](COP(=O)(O)O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](CC(=O)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C106H162N27O28P/c1-11-58(5)85(129-96(148)79(51-82(112)137)126-93(145)75(47-62-30-16-15-17-31-62)123-94(146)76(48-63-53-115-68-34-20-18-32-65(63)68)124-95(147)78(50-81(111)136)118-61(8)135)100(152)130-87(60(7)134)101(153)127-80(52-83(113)138)98(150)133-105(9)40-25-13-14-26-41-106(10,132-97(149)77(49-64-54-116-69-35-21-19-33-66(64)69)125-92(144)74(46-57(3)4)128-103(105)156)104(157)131-86(59(6)12-2)99(151)121-72(39-45-114-84(139)55-117-88(140)67(110)56-161-162(158,159)160)91(143)120-70(36-22-27-42-107)89(141)119-71(37-23-28-43-108)90(142)122-73(102(154)155)38-24-29-44-109/h13,15-21,25,30-35,53-54,57-60,67,70-80,85-87,115-116,134H,11-12,14,22-24,26-29,36-52,55-56,107-110H2,1-10H3,(H2,111,136)(H2,112,137)(H2,113,138)(H,114,139)(H,117,140)(H,118,135)(H,119,141)(H,120,143)(H,121,151)(H,122,142)(H,123,146)(H,124,147)(H,125,144)(H,126,145)(H,127,153)(H,128,156)(H,129,148)(H,130,152)(H,131,157)(H,132,149)(H,133,150)(H,154,155)(H2,158,159,160)/p+3/t58?,59?,60?,67?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,85?,86?,87?,105-,106+/m1/s1

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InChIKey

InChI 1.03SAJFPUVCIXBNHS-DPADNASWSA-Q

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(5S)-5-[[(2S)-2-[[(2S,3S)-2-[[(2S,5S,8S,15R)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-5-(1H-indol-3-ylmethyl)-8,15-dimethyl-2-(2-methylpropyl)-3,6,16-tris(oxidanylidene)-1,4,7-triazacyclohexadec-12-en-8-yl]carbonylamino]-3-methyl-pentanoyl]amino]-4-[2-[[(2S)-2-azanyl-3-phosphonooxy-propanoyl]amino]ethanoylamino]butanoyl]amino]-6-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-6-oxidanylidene-hexyl]azanium #

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PDB entries

Showing all 1 items

PDB-4ngh:
Crystal structure of the HIV-1 neutralizing antibody 4E10 Fab fragment in complex with a hydrocarbon-stapled peptide containing the 4e10 epitope on gp41 and a tethered phosphate moiety.

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