PRD_001194

iCAL36(Ac-K-5) peptide

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

PRD_001194 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NMR.

Chemical Details

Formal Charge0
Atom Count165
Chiral Atom Count13
Bond Count165
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameiCAL36(Ac-K-5) peptide
Systematic Name (OpenEye OEToolkits)[[[(4S)-5-[[(2S)-6-acetamido-1-[(2S)-2-[[(2S,3R)-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]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-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
FormulaC48 H86 N15 O16
Molecular Weight1,129.287
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)C(O)C)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)CCCCNC(=O)C)CCC1
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCCNC(C)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)N)[CH](C)O)[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(C(C)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)C)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](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)[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]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C)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/C48H85N15O16/c1-8-23(3)35(44(75)61-36(47(78)79)24(4)9-2)60-42(73)32(22-65)59-45(76)37(26(6)66)62-43(74)33-16-13-19-63(33)46(77)29(14-10-11-17-53-27(7)67)56-39(70)28(15-12-18-54-48(51)52)55-41(72)31(21-64)58-40(71)30(20-34(50)68)57-38(69)25(5)49/h23-26,28-33,35-37,64-66H,8-22,49H2,1-7H3,(H2,50,68)(H,53,67)(H,55,72)(H,56,70)(H,57,69)(H,58,71)(H,59,76)(H,60,73)(H,61,75)(H,62,74)(H,78,79)(H4,51,52,54)/p+1/t23-,24-,25?,26-,28-,29+,30-,31+,32+,33+,35-,36+,37-/m0/s1
InChIKeyInChI1.03 BCKVJWSKIURLOY-CSABJOGWSA-O