PRD_001223

bicyclic peptide UK602 (bicyclic 1)

PRD_001223 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4OS2.

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Chemical Component Summary
Name	bicyclic peptide UK602 (bicyclic 1)
Identifiers	[[3-[(1S,5R,8S,11S,14S,17S,20R,26S,32S,35S)-8-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-35-(2-azanylethanoylamino)-5-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-14-(2-azanyl-2-oxidanylidene-ethyl)-17-(3-hydroxy-3-oxopropyl)-11-(1H-imidazol-3-ium-4-ylmethyl)-32-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34-decakis(oxidanylidene)-2,3,38,39-tetrathia-6,9,12,15,18,21,24,27,30,33-decazabicyclo[18.16.4]tetracontan-26-yl]propylamino]-azanyl-methylidene]azanium
Formula	C₅₆ H₉₆ N₂₃ O₁₆ S₄
Molecular Weight	1,475.766
Type	PEPTIDE-LIKE
Isomeric SMILES	CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H](C[C@@H](C(=O)N1)NC(=O)CN)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCNC(=[NH2+])N
InChI	InChI=1S/C56H93N23O16S4/c1-26(2)13-33(45(59)86)75-54(95)39-24-98-99-29-16-36(71-41(81)18-57)51(92)76-34(14-27(3)4)47(88)68-20-42(82)70-30(7-5-11-65-55(60)61)46(87)67-21-43(83)72-38(23-97-96-22-29)53(94)74-32(9-10-44(84)85)49(90)78-37(17-40(58)80)52(93)77-35(15-28-19-64-25-69-28)50(91)73-31(48(89)79-39)8-6-12-66-56(62)63/h19,25-27,29-39H,5-18,20-24,57H2,1-4H3,(H2,58,80)(H2,59,86)(H,64,69)(H,67,87)(H,68,88)(H,70,82)(H,71,81)(H,72,83)(H,73,91)(H,74,94)(H,75,95)(H,76,92)(H,77,93)(H,78,90)(H,79,89)(H,84,85)(H4,60,61,65)(H4,62,63,66)/p+3
InChIKey	BFCFGFXASCWFLE-UHFFFAOYSA-Q
Composition	Polymer Sequences: GLY-81S-LEU-GLY-ARG-GLY-CYS-GLU-ASN-HIS-ARG-CYS-LEU-NH2
BIRD class	INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	195
Chiral Atom Count	11
Bond Count	197
Aromatic Bond Count	5

Related Resource References

Resource Name	Reference
PubChem	117072079

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.