Structural Complex
Chemical ID: PRD_000807
IUPAC Name: hydrocinnamoyl-derivatized PLHSpTA peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C36 H55 N9 O12 P
Molecular weight: 836.849
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 1-(3-phenylpropanoyl)-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-alaninamide
OpenEye OEToolkits 1.7.6 [(2R,3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C)C(OP(=O)(O)O)C)CO)Cc1[nH+]cnc1)CC(C)C)C3N(C(=O)CCc2ccccc2)CCC3
InChI InChI 1.03 InChI=1S/C36H54N9O12P/c1-20(2)15-25(42-35(52)28-11-8-14-45(28)29(47)13-12-23-9-6-5-7-10-23)32(49)41-26(16-24-17-38-19-39-24)33(50)43-27(18-46)34(51)44-30(22(4)57-58(54,55)56)36(53)40-21(3)31(37)48/h5-7,9-10,17,19-22,25-28,30,46H,8,11-16,18H2,1-4H3,(H2,37,48)(H,38,39)(H,40,53)(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H2,54,55,56)/p+1/t21-,22+,25+,26-,27-,28+,30+/m0/s1
InChIKey InChI 1.03 HRXYPSYWHYHRGP-BWELTKAOSA-O
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc2ccccc2)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(=O)N[C@@H](C)C(N)=O
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)CCc2ccccc2)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(=O)N[CH](C)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)OP(=O)(O)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C2CCCN2C(=O)CCc3ccccc3
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