Structural Complex
Chemical ID: PRD_000272
IUPAC Name: CBZ-DEHYDRO-LEU-VAL-ARG-TYR
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C34 H50 N7 O8
Molecular weight: 684.803
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tyrosine
OpenEye OEToolkits 1.7.6 [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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=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
InChI InChI 1.03 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
InChIKey InChI 1.03 IEFASYYQRLIJIJ-KUXCXQDQSA-O
SMILES_CANONICAL CACTVS 3.370 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
SMILES CACTVS 3.370 CC(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
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 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
SMILES OpenEye OEToolkits 1.7.6 CC(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
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