PRD_002261

STAPLED PEPTIDE FROM DOMAIN B OF PROTEIN A

Created:2017-01-05
Last modified:  2017-05-24

PRD_002261 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5U66.

Chemical Details

Formal Charge0
Atom Count282
Chiral Atom Count14
Bond Count286
Aromatic Bond Count23
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSTAPLED PEPTIDE FROM DOMAIN B OF PROTEIN A
Systematic Name (OpenEye OEToolkits)[[3-[(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S},20~{S},34~{S})-8-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-34-[[(2~{S})-2-[[(2~{S})-4-azanyl-4-oxidanylidene-2-[[(2~{S})-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-2,5-bis(3-azanyl-3-oxidanylidene-propyl)-17-[(4-hydroxyphenyl)methyl]-20-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-3,6,9,12,15,18,23,31,35-nonakis(oxidanylidene)-14-(phenylmethyl)-1,4,7,10,13,16,19,24,30-nonazacyclopentatriacont-11-yl]propylamino]-azanyl-methylidene]azanium
FormulaC92 H138 N27 O24 S
Molecular Weight2,038.312
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CSCC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[CH]2CCC(=O)NCCCCCNC(=O)CC[CH](NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCC(N)=O)NC2=O)C(=O)N[CH](C)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(C)NC(=O)C2CCC(=O)NCCCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(Cc5ccccc5)NC(=O)CCC(=O)O
Canonical SMILESCACTVS3.385 CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[C@H]2CCC(=O)NCCCCCNC(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H]2CCC(=O)NCCCCCNC(=O)CC[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)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)O
InChIInChI1.06 InChI=1S/C92H135N27O24S/c1-50(2)42-64(85(137)119-69(90(142)143)46-55-48-100-49-105-55)115-77(129)51(3)106-78(130)61-28-32-73(124)101-37-12-7-13-38-102-74(125)33-29-62(112-84(136)63(36-41-144-4)114-89(141)68(47-72(95)123)118-86(138)65(43-52-16-8-5-9-17-52)107-75(126)34-35-76(127)128)83(135)111-60(27-31-71(94)122)82(134)110-59(26-30-70(93)121)81(133)109-57(20-14-39-103-91(96)97)79(131)108-58(21-15-40-104-92(98)99)80(132)116-66(44-53-18-10-6-11-19-53)88(140)117-67(87(139)113-61)45-54-22-24-56(120)25-23-54/h5-6,8-11,16-19,22-25,48-51,57-69,120H,7,12-15,20-21,26-47H2,1-4H3,(H2,93,121)(H2,94,122)(H2,95,123)(H,100,105)(H,101,124)(H,102,125)(H,106,130)(H,107,126)(H,108,131)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,139)(H,114,141)(H,115,129)(H,116,132)(H,117,140)(H,118,138)(H,119,137)(H,127,128)(H,142,143)(H4,96,97,103)(H4,98,99,104)/p+3/t51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyInChI1.06 PVMDJMNTJZNMPN-GBLLCQCRSA-Q