PRD_000794

C6H5(CH2)8-derivatized peptide inhibitor

PRD_000794 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RQ7.

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Chemical Component Summary

NameC6H5(CH2)8-derivatized peptide inhibitor
Identifiers[(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate
FormulaC40 H63 N8 O11 P
Molecular Weight862.949
TypePEPTIDE-LIKE
Isomeric SMILESC[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O
InChIInChI=1S/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-42-25-47(30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34-,35-/m1/s1
InChIKeyZDQJNYLFGPXANH-VVCQYRRXSA-N
CompositionPolymer Sequences: ACE-PRO-LEU-56A-SER-TPO-NH2
BIRD classENZYME INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count123
Chiral Atom Count6
Bond Count125
Aromatic Bond Count11

Related Resource References

Resource NameReference
PubChem 53249964
ChEMBL CHEMBL2207845