PRD_001192

iCAL36(TFA-K-1) peptide

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

PRD_001192 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NMT.

Chemical Details

Formal Charge0
Atom Count170
Chiral Atom Count12
Bond Count172
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameiCAL36(TFA-K-1) peptide
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC53 H82 F3 N16 O16
Molecular Weight1,256.311
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)CCCCNC(=O)C(F)(F)F)CO)C(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](CCCCNC(=O)C(F)(F)F)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(C(C)O)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](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)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/C53H81F3N16O16/c1-5-25(2)39(50(86)87)70-43(79)31(14-8-9-17-61-51(88)53(54,55)56)64-46(82)36(24-74)69-48(84)40(27(4)75)71-47(83)37-16-11-19-72(37)49(85)34(20-28-22-63-30-13-7-6-12-29(28)30)67-42(78)32(15-10-18-62-52(59)60)65-45(81)35(23-73)68-44(80)33(21-38(58)76)66-41(77)26(3)57/h6-7,12-13,22,25-27,31-37,39-40,63,73-75H,5,8-11,14-21,23-24,57H2,1-4H3,(H2,58,76)(H,61,88)(H,64,82)(H,65,81)(H,66,77)(H,67,78)(H,68,80)(H,69,84)(H,70,79)(H,71,83)(H,86,87)(H4,59,60,62)/p+1/t25-,26?,27-,31-,32-,33?,34+,35?,36+,37+,39+,40-/m0/s1
InChIKeyInChI1.03 KUWZHIPZPKAKCM-PFNDDHRASA-O