PRD_001224

bicyclic peptide UK603 (bicyclic 1)

PRD_001224 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4OS4.

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Chemical Component Summary
Name	bicyclic peptide UK603 (bicyclic 1)
Identifiers	[[3-[(1R,3S,6S,9S,15S,21R,24S,27S,30S,33S,36R)-15-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-3-(2-azanylethanoylamino)-36-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-27-(2-azanyl-2-oxidanylidene-ethyl)-24-(3-hydroxy-3-oxopropyl)-30-(1H-imidazol-3-ium-4-ylmethyl)-6-methyl-9-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31,34-undecakis(oxidanylidene)-38,39,41,42-tetrathia-5,8,11,14,17,20,23,26,29,32,35-undecazabicyclo[19.18.4]tritetracontan-33-yl]propylamino]-azanyl-methylidene]azanium
Formula	C₅₉ H₁₀₁ N₂₄ O₁₇ S₄
Molecular Weight	1,546.844
Type	PEPTIDE-LIKE
Isomeric SMILES	C[C@H]1C(=O)N[C@H](C(=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)CC(C)C
InChI	InChI=1S/C59H98N24O17S4/c1-27(2)14-35(47(62)90)79-57(100)41-25-103-104-31-17-38(75-43(85)19-60)53(96)73-29(5)48(91)80-36(15-28(3)4)50(93)71-21-44(86)74-32(8-6-12-68-58(63)64)49(92)70-22-45(87)76-40(24-102-101-23-31)56(99)78-34(10-11-46(88)89)52(95)82-39(18-42(61)84)55(98)81-37(16-30-20-67-26-72-30)54(97)77-33(51(94)83-41)9-7-13-69-59(65)66/h20,26-29,31-41H,6-19,21-25,60H2,1-5H3,(H2,61,84)(H2,62,90)(H,67,72)(H,70,92)(H,71,93)(H,73,96)(H,74,86)(H,75,85)(H,76,87)(H,77,97)(H,78,99)(H,79,100)(H,80,91)(H,81,98)(H,82,95)(H,83,94)(H,88,89)(H4,63,64,68)(H4,65,66,69)/p+3/t29-,31-,32-,33-,34+,35-,36+,37-,38+,39-,40-,41-/m0/s1
InChIKey	XITAQLFLYSJWLM-KNLVKNJSSA-Q
Composition	Polymer Sequences: GLY-81R-ALA-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	205
Chiral Atom Count	12
Bond Count	207
Aromatic Bond Count	5

Related Resource References

Resource Name	Reference
PubChem	117072081

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.