PRD_001039

BICYCLIC PEPTIDE INHIBITOR UK504

PRD_001039 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4GLY.

Find entries where PRD_001039 is present

Toggle HydrogenToggle Labels

Chemical Component Summary

NameBICYCLIC PEPTIDE INHIBITOR UK504
Identifiers[[3-[(1R,4S,7S,10S,13S,16R,21R,24R,27S,33S)-13-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-21-azanyl-16-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-7-(2-azanyl-2-oxidanylidene-ethyl)-4-(3-hydroxy-3-oxopropyl)-10-(1H-imidazol-3-ium-4-ylmethyl)-27-(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37-undecakis(oxidanylidene)-18,19,40,41-tetrathia-3,6,9,12,15,23,26,29,32,35,38-undecazabicyclo[22.14.4]dotetracontan-33-yl]propylamino]-azanyl-methylidene]azanium
FormulaC55 H94 N23 O16 S4
Molecular Weight1,461.739
TypePEPTIDE-LIKE
Isomeric SMILESCC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CSSC[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)N)CCCNC(=[NH2+])N
InChIInChI=1S/C55H91N23O16S4/c1-25(2)13-32(43(58)84)73-52(93)38-23-96-95-20-28(56)44(85)77-37-22-98-97-21-36(70-41(81)19-66-45(86)29(7-5-11-64-54(59)60)69-40(80)18-67-46(87)33(14-26(3)4)74-53(37)94)51(92)72-31(9-10-42(82)83)48(89)76-35(16-39(57)79)50(91)75-34(15-27-17-63-24-68-27)49(90)71-30(47(88)78-38)8-6-12-65-55(61)62/h17,24-26,28-38H,5-16,18-23,56H2,1-4H3,(H2,57,79)(H2,58,84)(H,63,68)(H,66,86)(H,67,87)(H,69,80)(H,70,81)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,91)(H,76,89)(H,77,85)(H,78,88)(H,82,83)(H4,59,60,64)(H4,61,62,65)/p+3/t28-,29-,30-,31-,32+,33-,34+,35-,36?,37+,38-/m0/s1
InChIKeyHZEOYUIXVDFBTI-PSOZQWSXSA-Q
CompositionPolymer Sequences: CYS-CYS-LEU-GLY-ARG-GLY-CYS-GLU-ASN-HIS-ARG-CYS-LEU-NH2
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count192
Chiral Atom Count11
Bond Count194
Aromatic Bond Count5