PRD_000315

O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000315 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GBD.

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count4
Bond Count73
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameO-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine
Systematic Name (OpenEye OEToolkits)[(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]boronic acid
FormulaC24 H35 B N4 O8
Molecular Weight518.368
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(B(O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC2
SMILESCACTVS3.370COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)B(O)O
SMILESOpenEye OEToolkits1.7.6B(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O
Canonical SMILESCACTVS3.370 COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)B(O)O
Canonical SMILESOpenEye OEToolkits1.7.6 B([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O
InChIInChI1.03 InChI=1S/C24H35BN4O8/c1-15(26-20(30)11-12-21(31)37-3)22(32)27-16(2)24(34)29-13-7-10-18(29)23(33)28-19(25(35)36)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19,35-36H,7,10-14H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)/t15-,16?,18?,19-/m0/s1
InChIKeyInChI1.03 APEBFWNGBDQFTJ-GSHBMFQSSA-N

Related Resource References

Resource NameReference
PubChem 10481717