PRD_001157

Ser-Leu-Phe-His-Phenylalanyl-reduced-peptide-bond-Tyrosyl-Thr-Pro

Created: 2013-08-23
Last modified:  2023-11-03

PRD_001157 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4LP9.

Chemical Details

Formal Charge0
Atom Count141
Chiral Atom Count9
Bond Count145
Aromatic Bond Count23
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSer-Leu-Phe-His-Phenylalanyl-reduced-peptide-bond-Tyrosyl-Thr-Pro
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidine-2-carboxylic acid
FormulaC51 H69 N10 O11
Molecular Weight998.154
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1C(C(=O)O)CCC1)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)CC(C)C)Cc2ccccc2)Cc3[nH+]cnc3)Cc4ccccc4)Cc5ccc(O)cc5)C(O)C
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](N)CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CN[CH](Cc3ccc(O)cc3)C(=O)N[CH]([CH](C)O)C(=O)N4CCC[CH]4C(O)=O)Cc5ccccc5
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(Cc3ccccc3)CNC(Cc4ccc(cc4)O)C(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)O)NC(=O)C(CO)N
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](CN[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(O)=O)Cc5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O
InChIInChI1.03 InChI=1S/C51H68N10O11/c1-30(2)21-40(57-45(65)38(52)28-62)48(68)58-41(24-33-13-8-5-9-14-33)49(69)59-42(25-35-26-53-29-55-35)47(67)56-36(22-32-11-6-4-7-12-32)27-54-39(23-34-16-18-37(64)19-17-34)46(66)60-44(31(3)63)50(70)61-20-10-15-43(61)51(71)72/h4-9,11-14,16-19,26,29-31,36,38-44,54,62-64H,10,15,20-25,27-28,52H2,1-3H3,(H,53,55)(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,60,66)(H,71,72)/p+1/t31-,36-,38+,39+,40+,41-,42+,43+,44+/m1/s1
InChIKeyInChI1.03 LNFBWKLGGLPEJK-YHQMPCQASA-O