PRD_002313

WDINNN(BAL) Cyclic peptide inhibitor

PRD_002313 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6DN7.

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Chemical Component Summary

NameWDINNN(BAL) Cyclic peptide inhibitor
Identifiers2-[(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S})-11,14,17-tris(2-azanyl-2-oxidanylidene-ethyl)-8-[(2~{S})-butan-2-yl]-2-(1~{H}-indol-3-ylmethyl)-3,6,9,12,15,18,22-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclodocos-5-yl]ethanoic acid
FormulaC36 H49 N11 O12
Molecular Weight827.841
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)Cc2c[nH]c3c2cccc3)CC(=O)N)CC(=O)N)CC(=O)N
InChIInChI=1S/C36H49N11O12/c1-3-16(2)30-36(59)46-23(13-27(39)50)34(57)44-22(12-26(38)49)33(56)43-21(11-25(37)48)31(54)40-9-8-28(51)42-20(10-17-15-41-19-7-5-4-6-18(17)19)32(55)45-24(14-29(52)53)35(58)47-30/h4-7,15-16,20-24,30,41H,3,8-14H2,1-2H3,(H2,37,48)(H2,38,49)(H2,39,50)(H,40,54)(H,42,51)(H,43,56)(H,44,57)(H,45,55)(H,46,59)(H,47,58)(H,52,53)/t16-,20-,21-,22-,23-,24-,30-/m0/s1
InChIKeyJIDUZMAPSWLXNK-ONRVRZRNSA-N
CompositionPolymer Sequences: TRP-ASP-ILE-ASN-ASN-ASN-BAL
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count108
Chiral Atom Count7
Bond Count110
Aromatic Bond Count10

Related Resource References

Resource NameReference
PubChem 137796757