PRD_000705

MICROGININ FR1

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

PRD_000705 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2J9A.

Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count6
Bond Count110
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMICROGININ FR1
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-3-azanyl-2-oxidanyl-decanoyl]amino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
FormulaC38 H57 N5 O9
Molecular Weight727.887
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccc(O)cc2)CC(C)C)C)C(O)C(N)CCCCCCC
SMILESCACTVS3.370CCCCCCC[CH](N)[CH](O)C(=O)N[CH](C)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)O)N
Canonical SMILESCACTVS3.370 CCCCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCCC[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)O)N
InChIInChI1.03 InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)37(50)43(5)32(20-23(2)3)35(48)41-30(21-25-12-16-27(44)17-13-25)34(47)42-31(38(51)52)22-26-14-18-28(45)19-15-26/h12-19,23-24,29-33,44-46H,6-11,20-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)
InChIKeyInChI1.03 BQGPJXHWGIKJKY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11556730