PRD_000810

3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide

Created:2012-10-01
Last modified:  2013-06-03

PRD_000810 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4E9D.

Chemical Details

Formal Charge0
Atom Count143
Chiral Atom Count9
Bond Count147
Aromatic Bond Count15
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide
Systematic Name (OpenEye OEToolkits)(3S)-4-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phosphonooxy-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-3-[3-(1-benzothiophen-2-yl)propanoylamino]-4-oxidanylidene-butanoic acid
FormulaC47 H67 N11 O16 P S
Molecular Weight1,105.138
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4N(C(=O)C3N(C(=O)C(NC(=O)CCc2sc1ccccc1c2)CC(=O)O)CCC3)CCC4)CC(C)C)Cc5[nH+]cnc5)CO)C(OP(=O)(O)O)C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(=O)N[CH](C)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)CCc4cc5ccccc5s4
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(=O)N[C@@H](C)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)CCc4cc5ccccc5s4)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C47H66N11O16PS/c1-24(2)17-30(41(64)53-31(19-28-21-49-23-50-28)42(65)55-33(22-59)43(66)56-39(26(4)74-75(71,72)73)45(68)51-25(3)40(48)63)54-44(67)34-10-7-15-57(34)47(70)35-11-8-16-58(35)46(69)32(20-38(61)62)52-37(60)14-13-29-18-27-9-5-6-12-36(27)76-29/h5-6,9,12,18,21,23-26,30-35,39,59H,7-8,10-11,13-17,19-20,22H2,1-4H3,(H2,48,63)(H,49,50)(H,51,68)(H,52,60)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H,61,62)(H2,71,72,73)/p+1/t25-,26+,30+,31-,32-,33-,34+,35-,39+/m0/s1
InChIKeyInChI1.03 XTJZQTJCFILCBJ-GGPCFROHSA-O