PRD_001191

iCAL36(BRB-K-1) peptide

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

PRD_001191 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NMV.

Chemical Details

Formal Charge0
Atom Count177
Chiral Atom Count12
Bond Count180
Aromatic Bond Count16
Toggle HydrogenToggle Labels

Chemical Component Summary

NameiCAL36(BRB-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)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-[(4-bromophenyl)carbonylamino]-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC58 H86 Br N16 O16
Molecular Weight1,343.305
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)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)C(O)C)CO)CCCCNC(=O)c4ccc(Br)cc4)C(C)CC
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C(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)c1ccc(cc1)Br)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)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)c1ccc(Br)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(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)c1ccc(cc1)Br)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4c3cccc4)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/C58H85BrN16O16/c1-5-29(2)45(57(90)91)73-50(83)37(14-8-9-21-64-48(81)32-17-19-34(59)20-18-32)67-53(86)42(28-77)72-55(88)46(31(4)78)74-54(87)43-16-11-23-75(43)56(89)40(24-33-26-66-36-13-7-6-12-35(33)36)70-49(82)38(15-10-22-65-58(62)63)68-52(85)41(27-76)71-51(84)39(25-44(61)79)69-47(80)30(3)60/h6-7,12-13,17-20,26,29-31,37-43,45-46,66,76-78H,5,8-11,14-16,21-25,27-28,60H2,1-4H3,(H2,61,79)(H,64,81)(H,67,86)(H,68,85)(H,69,80)(H,70,82)(H,71,84)(H,72,88)(H,73,83)(H,74,87)(H,90,91)(H4,62,63,65)/p+1/t29-,30?,31-,37-,38?,39?,40+,41?,42+,43+,45+,46-/m0/s1
InChIKeyInChI1.03 HLWIYGJOVWQZLR-NSZOGRDUSA-O