PRD_001189

ATSP-7041 stapled-peptide

PRD_001189 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4N5T.

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Chemical Component Summary
Name	ATSP-7041 stapled-peptide
Identifiers	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-14-(3-azanyl-3-oxidanylidene-propyl)-17-(cyclobutylmethyl)-2-(3-hydroxy-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-20-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]propanoic acid
Formula	C₈₇ H₁₂₄ N₁₆ O₂₂
Molecular Weight	1,746.009
Type	PEPTIDE-LIKE
Isomeric SMILES	C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@](CCC/C=C/CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)CCC(=O)O)(C)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)CC6CCC6)CCC(=O)N
InChI	InChI=1S/C87H124N16O22/c1-48(2)41-63(93-53(7)106)78(117)101-71(52(6)105)82(121)98-66(42-54-25-18-17-19-26-54)81(120)103-86(8)39-22-15-13-11-10-12-14-16-23-40-87(9,85(125)100-68(47-104)79(118)91-49(3)72(111)92-51(5)83(122)123)102-80(119)65(43-55-27-24-28-55)96-74(113)61(35-37-69(88)108)94-73(112)50(4)90-76(115)67(45-57-46-89-60-30-21-20-29-59(57)60)97-77(116)64(44-56-31-33-58(107)34-32-56)95-75(114)62(99-84(86)124)36-38-70(109)110/h12,14,17-21,25-26,29-34,46,48-52,55,61-68,71,89,104-105,107H,10-11,13,15-16,22-24,27-28,35-45,47H2,1-9H3,(H2,88,108)(H,90,115)(H,91,118)(H,92,111)(H,93,106)(H,94,112)(H,95,114)(H,96,113)(H,97,116)(H,98,121)(H,99,124)(H,100,125)(H,101,117)(H,102,119)(H,103,120)(H,109,110)(H,122,123)/b14-12-/t49-,50+,51-,52-,61+,62+,63?,64-,65-,66-,67?,68+,71?,86-,87+/m1/s1
InChIKey	DQIDCURUXOJVLF-XKXBPJFGSA-N
Composition	Polymer Sequences: ACE-LEU-THR-PHE-0EH-GLU-TYR-TRP-ALA-GLN-2JH-MK8-SER-ALA-ALA
BIRD class	ENZYME INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	249
Chiral Atom Count	15
Bond Count	254
Aromatic Bond Count	22

Related Resource References

Resource Name	Reference
PubChem	78226024

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.