PRD_000339

CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER

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

PRD_000339 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3G8F.

Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count4
Bond Count80
Aromatic Bond Count6

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Chemical Component Summary

NameCARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC25 H40 N7 O8
Molecular Weight566.627
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C)CCCNC(=[NH2+])/N)CO
SMILESCACTVS3.370CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CO)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILESCACTVS3.370 CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
InChIInChI1.03 InChI=1S/C25H39N7O8/c1-14(2)19(32-25(39)40-13-16-8-5-4-6-9-16)22(36)29-15(3)20(34)30-17(10-7-11-28-24(26)27)21(35)31-18(12-33)23(37)38/h4-6,8-9,14-15,17-19,33H,7,10-13H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,39)(H,37,38)(H4,26,27,28)/p+1/t15-,17+,18-,19-/m0/s1
InChIKeyInChI1.03 MYNPKTBCMZNQHW-NQYYFHDYSA-O

Related Resource References

Resource NameReference
PubChem 49866389