PRD_001196

iCAL36(Ac-K-3) peptide

Created: 2013-11-20
Last modified:  2014-10-01

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

The representative PDB ID is 4NMP.

Chemical Details

Formal Charge0
Atom Count175
Chiral Atom Count12
Bond Count177
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameiCAL36(Ac-K-3) peptide
Systematic Name (OpenEye OEToolkits)[[[(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

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC)CO)CCCCNC(=O)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])/N)Cc2c1ccccc1nc2)CCC3
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCCNC(C)=O)NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)CC)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCCNC(=O)C)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)CC)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[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
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 GFAUTZHDFATPQC-ZHIWDACSSA-O