PRD_001196

iCAL36(Ac-K-3) peptide

PRD_001196 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NMP.

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Chemical Component Summary

NameiCAL36(Ac-K-3) peptide
Identifiers[[[(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC55 H89 N16 O15
Molecular Weight1,214.393
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N
InChIInChI=1S/C55H88N16O15/c1-7-28(3)43(52(83)70-44(54(85)86)29(4)8-2)69-50(81)40(27-73)67-47(78)35(17-11-12-20-60-31(6)74)64-51(82)41-19-14-22-71(41)53(84)38(23-32-25-62-34-16-10-9-15-33(32)34)66-46(77)36(18-13-21-61-55(58)59)63-49(80)39(26-72)68-48(79)37(24-42(57)75)65-45(76)30(5)56/h9-10,15-16,25,28-30,35-41,43-44,62,72-73H,7-8,11-14,17-24,26-27,56H2,1-6H3,(H2,57,75)(H,60,74)(H,63,80)(H,64,82)(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,81)(H,70,83)(H,85,86)(H4,58,59,61)/p+1/t28-,29+,30?,35+,36?,37?,38-,39?,40-,41-,43+,44-/m1/s1
InChIKeyGFAUTZHDFATPQC-ZHIWDACSSA-O
CompositionPolymer Sequences: ALA-ASN-SER-ARG-TRP-PRO-ALY-SER-ILE-ILE
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count175
Chiral Atom Count12
Bond Count177
Aromatic Bond Count10