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- BIRD-PRD_001209: Stapled peptide (ACE)NWFNITN(DIV)LW(MK8)IKKKK -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001209
StatusStatus: REF ONLY
NameStapled peptide (ACE)NWFNITN(DIV)LW(MK8)IKKKK

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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: C103H161N25O22 / Formula weight: 2101.535
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](CCCC[NH3+])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(CCCC[NH3+])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](CCCC[NH3+])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(C/C=C/CCC[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](CCCC[NH3+])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/C103H157N25O22/c1-11-58(5)83(124-93(141)78(53-81(109)132)121-90(138)74(49-62-32-16-15-17-33-62)118-91(139)75(50-63-55-111-67-36-20-18-34-65(63)67)119-92(140)77(52-80(108)131)113-61(8)130)97(145)125-85(60(7)129)98(146)122-79(54-82(110)133)95(143)128-102(9)42-26-13-14-27-43-103(10,127-94(142)76(51-64-56-112-68-37-21-19-35-66(64)68)120-89(137)73(48-57(3)4)123-100(102)149)101(150)126-84(59(6)12-2)96(144)116-71(40-24-30-46-106)87(135)114-69(38-22-28-44-104)86(134)115-70(39-23-29-45-105)88(136)117-72(99(147)148)41-25-31-47-107/h13,15-21,26,32-37,55-60,69-79,83-85,111-112,129H,11-12,14,22-25,27-31,38-54,104-107H2,1-10H3,(H2,108,131)(H2,109,132)(H2,110,133)(H,113,130)(H,114,135)(H,115,134)(H,116,144)(H,117,136)(H,118,139)(H,119,140)(H,120,137)(H,121,138)(H,122,146)(H,123,149)(H,124,141)(H,125,145)(H,126,150)(H,127,142)(H,128,143)(H,147,148)/p+4/t58?,59?,60?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,83?,84?,85?,102-,103+/m1/s1

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InChIKey

InChI 1.03JDWQXORXWPNAIV-LTZXQTTBSA-R

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(5S)-5-[[(2S,3S)-2-[[(2S,5S,8S,12E,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]-6-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-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-4nhc:
Crystal structure of the HIV-1 neutralizing antibody 4E10 Fab fragment in complex with a hydrocarbon-stapled peptide containing the 4e10 epitope on gp41.

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