PRD_000272

CBZ-DEHYDRO-LEU-VAL-ARG-TYR

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

PRD_000272 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1TG1.

Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count4
Bond Count100
Aromatic Bond Count12

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Chemical Component Summary

NameCBZ-DEHYDRO-LEU-VAL-ARG-TYR
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC34 H50 N7 O8
Molecular Weight684.803
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)CCCNC(=[NH2+])/N)C(C)C)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C34H49N7O8/c1-20(2)17-26(40-34(48)49-19-23-9-6-5-7-10-23)30(44)41-28(21(3)4)31(45)38-25(11-8-16-37-33(35)36)29(43)39-27(32(46)47)18-22-12-14-24(42)15-13-22/h5-7,9-10,12-15,20-21,25-28,42H,8,11,16-19H2,1-4H3,(H,38,45)(H,39,43)(H,40,48)(H,41,44)(H,46,47)(H4,35,36,37)/p+1/t25-,26+,27+,28+/m0/s1
InChIKeyInChI1.03 IEFASYYQRLIJIJ-KUXCXQDQSA-O