PRD_001195

iCAL36(Ac-K-4) peptide

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

PRD_001195 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NMQ.

Chemical Details

Formal Charge0
Atom Count175
Chiral Atom Count13
Bond Count176
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameiCAL36(Ac-K-4) peptide
Systematic Name (OpenEye OEToolkits)[[[(4S)-5-[[(2S)-1-[[(2S)-6-acetamido-1-[[(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]amino]-1-oxidanylidene-hexan-2-yl]amino]-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
FormulaC54 H89 N16 O16
Molecular Weight1,218.382
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)Cc2c1ccccc1nc2)CCCCNC(=O)C)C(O)C)CO)C(C)CC)C(C)CC
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CCCCNC(C)=O)NC(=O)[CH](Cc1c[nH]c2ccccc12)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)C(CCCCNC(=O)C)NC(=O)C(Cc1c[nH]c2c1cccc2)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](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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](CCCCNC(=O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)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/C54H88N16O16/c1-8-26(3)41(51(83)69-42(53(85)86)27(4)9-2)68-50(82)39(25-72)67-52(84)43(29(6)73)70-46(78)34(17-12-13-19-59-30(7)74)62-47(79)36(21-31-23-61-33-16-11-10-15-32(31)33)65-45(77)35(18-14-20-60-54(57)58)63-49(81)38(24-71)66-48(80)37(22-40(56)75)64-44(76)28(5)55/h10-11,15-16,23,26-29,34-39,41-43,61,71-73H,8-9,12-14,17-22,24-25,55H2,1-7H3,(H2,56,75)(H,59,74)(H,62,79)(H,63,81)(H,64,76)(H,65,77)(H,66,80)(H,67,84)(H,68,82)(H,69,83)(H,70,78)(H,85,86)(H4,57,58,60)/p+1/t26-,27-,28?,29?,34?,35?,36?,37?,38?,39-,41+,42-,43?/m0/s1
InChIKeyInChI1.03 ZWGXCIKFHHHZJC-XLTYCVCOSA-O