PRD_001076

"N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide

Created:2012-09-12
Last modified:  2013-06-03

PRD_001076 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3V4L.

Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count4
Bond Count100
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name"N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)[[[(4S)-5-[(2S)-2-[[(3S)-6-[[azaniumylidene(azanyl)methyl]amino]-1-fluoranyl-2-oxidanylidene-hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC31 H51 F N10 O6
Molecular Weight678.798
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)CF)CCCNC(=[NH2+])/N)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CCCNC(=[NH2+])\N)CCC2
SMILESCACTVS3.370CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CF
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)CF)NC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CF
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CF)NC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C31H49FN10O6/c1-19(2)25(41-31(47)48-18-20-9-4-3-5-10-20)27(45)40-22(12-7-15-38-30(35)36)28(46)42-16-8-13-23(42)26(44)39-21(24(43)17-32)11-6-14-37-29(33)34/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,39,44)(H,40,45)(H,41,47)(H4,33,34,37)(H4,35,36,38)/p+2
InChIKeyInChI1.03 DYQKGOBRZWMAHV-UHFFFAOYSA-P