Structural Complex
Chemical ID: PRD_002371
IUPAC Name: Endogenous Peptide Agonist TRH
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C16 H23 N6 O4
Molecular weight: 363.392
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(2~{S})-1-[(2~{R})-2-aminocarbonylpyrrolidin-1-yl]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/p+1/t10-,11-,12+/m0/s1
InChIKey InChI 1.06 XNSAINXGIQZQOO-SDDRHHMPSA-O
SMILES_CANONICAL CACTVS 3.385 NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@@H]3CCC(=O)N3
SMILES CACTVS 3.385 NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH]3CCC(=O)N3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c([nH+]c[nH]1)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3
SMILES OpenEye OEToolkits 2.0.7 c1c([nH+]c[nH]1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3
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