PRD_000233

N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alanyl-L-methionyl-S-[(acetylamino)methyl]-L- cysteinyl-L-seryl-L-leucinamide

Created:2012-02-01
Last modified:  2023-09-20

PRD_000233 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1D5M.

Chemical Details

Formal Charge0
Atom Count137
Chiral Atom Count7
Bond Count137
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alanyl-L-methionyl-S-[(acetylamino)methyl]-L- cysteinyl-L-seryl-L-leucinamide
Systematic Name (OpenEye OEToolkits)[[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC40 H73 N12 O10 S2
Molecular Weight946.212
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC1CCCCC1)CCCNC(=[NH2+])\N)C)CCSC)CSCNC(=O)C)CO)CC(C)C
SMILESCACTVS3.370CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH](CSCNC(C)=O)C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C(CSCNC(=O)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC1CCCCC1)NC(=O)C
Canonical SMILESCACTVS3.370 CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC1CCCCC1)NC(=O)C
InChIInChI1.03 InChI=1S/C40H72N12O10S2/c1-22(2)17-29(33(41)56)50-38(61)31(19-53)51-39(62)32(20-64-21-45-24(4)54)52-36(59)28(14-16-63-6)48-34(57)23(3)46-35(58)27(13-10-15-44-40(42)43)49-37(60)30(47-25(5)55)18-26-11-8-7-9-12-26/h22-23,26-32,53H,7-21H2,1-6H3,(H2,41,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,61)(H,51,62)(H,52,59)(H4,42,43,44)/p+1/t23?,27?,28?,29-,30?,31+,32-/m1/s1
InChIKeyInChI1.03 KHCSMHYTMQUQCE-KTSNBLDASA-O