Structural Complex
Chemical ID: PRD_000857
IUPAC Name: SAH-p53-8 stapled-peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C96 H151 N26 O25
Molecular weight: 2069.385
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 1.7.6 [azanyl-[3-[(3S,6S,9S,12S,15S,18S,21R,28E,33S)-21-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-33-[[(2S)-5-azanyl-1-[[(2S)-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-18-(2-azanyl-2-oxidanylidene-ethyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-9-yl]propylamino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C96H150N26O25/c1-50(2)41-63-83(136)113-65(43-52(5)6)88(141)121-95(8,92(146)118-62(33-37-74(101)128)81(134)116-69(91(144)145)47-76(103)130)38-22-15-13-11-10-12-14-16-23-39-96(9,93(147)119-68(46-75(102)129)86(139)112-64(42-51(3)4)84(137)114-67(45-55-48-107-58-28-21-20-27-56(55)58)85(138)108-59(79(132)111-63)29-24-40-106-94(104)105)122-89(142)66(44-54-25-18-17-19-26-54)115-90(143)77(53(7)124)120-82(135)61(32-36-73(100)127)109-80(133)60(31-35-72(99)126)110-87(140)70(49-123)117-78(131)57(97)30-34-71(98)125/h11,13,17-21,25-28,48,50-53,57,59-70,77,107,123-124H,10,12,14-16,22-24,29-47,49,97H2,1-9H3,(H2,98,125)(H2,99,126)(H2,100,127)(H2,101,128)(H2,102,129)(H2,103,130)(H,108,138)(H,109,133)(H,110,140)(H,111,132)(H,112,139)(H,113,136)(H,114,137)(H,115,143)(H,116,134)(H,117,131)(H,118,146)(H,119,147)(H,120,135)(H,121,141)(H,122,142)(H,144,145)(H4,104,105,106)/p+1/b13-11-/t53-,57?,59+,60?,61?,62?,63-,64-,65-,66+,67+,68?,69?,70?,77+,95+,96-/m1/s1
InChIKey InChI 1.03 KVKOLRXJGLIFDO-UOLFUMAISA-O
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@](C)(CCCCCC\C=C\CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(O)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)[C@@H](C)O
SMILES CACTVS 3.370 CC(C)C[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[C](C)(CCCCCCC=CCCC[C](C)(NC(=O)[CH](CC(C)C)NC1=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(O)=O)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)[CH](C)O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]2(CCCCCC/C=C/CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CC(C)C)Cc3c[nH]c4c3cccc4)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)N)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC1C(=O)NC(C(=O)NC(CCCC=CCCCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)Cc2c[nH]c3c2cccc3)CC(C)C)CC(=O)N)(C)NC(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCC(=O)N)N)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)CC(C)C
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