PRD_000809

LDPPLHSpTA phosphopeptide

PRD_000809 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4E9C.

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Chemical Component Summary

NameLDPPLHSpTA phosphopeptide
Identifiers(3S)-3-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phosphonooxy-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-4-oxidanylidene-butanoic acid
FormulaC44 H72 N12 O17 P
Molecular Weight1,072.086
TypePEPTIDE-LIKE
Isomeric SMILESC[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C)OP(=O)(O)O
InChIInChI=1S/C44H71N12O17P/c1-21(2)14-27(49-25(7)58)37(62)52-30(17-34(59)60)43(68)56-13-9-11-33(56)44(69)55-12-8-10-32(55)41(66)51-28(15-22(3)4)38(63)50-29(16-26-18-46-20-47-26)39(64)53-31(19-57)40(65)54-35(24(6)73-74(70,71)72)42(67)48-23(5)36(45)61/h18,20-24,27-33,35,57H,8-17,19H2,1-7H3,(H2,45,61)(H,46,47)(H,48,67)(H,49,58)(H,50,63)(H,51,66)(H,52,62)(H,53,64)(H,54,65)(H,59,60)(H2,70,71,72)/p+1/t23-,24+,27?,28-,29-,30?,31+,32?,33?,35+/m0/s1
InChIKeyVMYGAFCZVZHOMC-KOYLSBOCSA-O
CompositionPolymer Sequences: ACE-LEU-ASP-PRO-PRO-LEU-HIS-SER-TPO-ALA-NH2
BIRD classENZYME INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count146
Chiral Atom Count10
Bond Count148
Aromatic Bond Count5