PRD_000268

L-364,099

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

The representative PDB ID is 2ER9.

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Chemical Component Summary
Name	L-364,099
Identifiers	(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
Formula	C₅₄ H₇₇ N₁₁ O₁₁
Molecular Weight	1,056.256
Type	PEPTIDE-LIKE
Isomeric SMILES	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
InChI	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
InChIKey	JWIBKWNAUPIMEE-PUHBXTPYSA-P
Composition	Polymer Sequences: BOC-HIS-PRO-PHE-HIS-STA-LEU-PHE
BIRD class	INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	153
Chiral Atom Count	8
Bond Count	157
Aromatic Bond Count	22

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.