PRD_000268

L-364,099

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

PRD_000268 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ER9.

Chemical Details

Formal Charge0
Atom Count153
Chiral Atom Count8
Bond Count157
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

NameL-364,099
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid
FormulaC54 H77 N11 O11
Molecular Weight1,056.256
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)Cc2[nH+]cnc2)Cc3ccccc3)C5N(C(=O)C(NC(=O)OC(C)(C)C)Cc4[nH+]cnc4)CCC5
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)[CH](O)CC(=O)N[CH](CC(C)C)C(=O)NC(Cc5ccccc5)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc5ccccc5)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C54H75N11O11/c1-32(2)21-38(45(66)27-46(67)59-39(22-33(3)4)47(68)63-43(52(73)74)24-35-17-12-9-13-18-35)60-49(70)41(25-36-28-55-30-57-36)61-48(69)40(23-34-15-10-8-11-16-34)62-50(71)44-19-14-20-65(44)51(72)42(26-37-29-56-31-58-37)64-53(75)76-54(5,6)7/h8-13,15-18,28-33,38-45,66H,14,19-27H2,1-7H3,(H,55,57)(H,56,58)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)(H,64,75)(H,73,74)/p+2/t38-,39-,40-,41+,42-,43?,44+,45-/m1/s1
InChIKeyInChI1.03 JWIBKWNAUPIMEE-PUHBXTPYSA-P