PRD_001209

Stapled peptide (ACE)NWFNITN(DIV)LW(MK8)IKKKK

Created:2013-12-06
Last modified:  2014-12-03

PRD_001209 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NHC.

Chemical Details

Formal Charge0
Atom Count311
Chiral Atom Count19
Bond Count316
Aromatic Bond Count26

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Toggle HydrogenToggle Labels

Chemical Component Summary

NameStapled peptide (ACE)NWFNITN(DIV)LW(MK8)IKKKK
Systematic Name (OpenEye OEToolkits)[(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
FormulaC103 H161 N25 O22
Molecular Weight2,101.535
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[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
SMILESOpenEye OEToolkits1.7.6CCC(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
Canonical SMILESCACTVS3.385 CC[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
Canonical SMILESOpenEye OEToolkits1.7.6 CC[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
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 JDWQXORXWPNAIV-LTZXQTTBSA-R