PRD_000346

N-{(2R)-3-phenyl-2-[(L-prolyl-L-threonyl-L-alpha-glutamyl)amino]propyl}-L-phenylalanyl-N~5~-[amino(iminio)methyl]- L-ornithyl-L-glutamic acid

Created: 2012-02-08
Last modified:  2023-09-20

PRD_000346 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ER6.

Chemical Details

Formal Charge0
Atom Count128
Chiral Atom Count8
Bond Count130
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{(2R)-3-phenyl-2-[(L-prolyl-L-threonyl-L-alpha-glutamyl)amino]propyl}-L-phenylalanyl-N~5~-[amino(iminio)methyl]- L-ornithyl-L-glutamic acid
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-5-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]pentyl]amino]methylidene]azanium
FormulaC43 H63 N10 O12
Molecular Weight912.02
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCCNC(=[NH2+])/N)Cc2ccccc2)CCC(=O)O)C(O)C)C3NCCC3
SMILESCACTVS3.370C[CH](O)[CH](NC(=O)[CH]1CCCN1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CN[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(O)=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.6CC(C(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCCN3)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3)O
InChIInChI1.03 InChI=1S/C43H62N10O12/c1-25(54)36(53-37(59)29-14-8-20-46-29)41(63)51-31(16-18-34(55)56)38(60)49-28(22-26-10-4-2-5-11-26)24-48-33(23-27-12-6-3-7-13-27)40(62)50-30(15-9-21-47-43(44)45)39(61)52-32(42(64)65)17-19-35(57)58/h2-7,10-13,25,28-33,36,46,48,54H,8-9,14-24H2,1H3,(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,55,56)(H,57,58)(H,64,65)(H4,44,45,47)/p+1/t25-,28+,29-,30?,31-,32-,33-,36+/m0/s1
InChIKeyInChI1.03 WNWJVPXOYQRRNI-BOJKBDEQSA-O