4-(aminomethyl)-3-(4-azanylbutyl)-2-oxidanyl-3-(phenylcarbonyl)-1-(2-phosphorosoethanoyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid

Systemtic Name: 4-(aminomethyl)-3-(4-azanylbutyl)-2-oxidanyl-3-(phenylcarbonyl)-1-(2-phosphorosoethanoyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid Openeye Name: 3-(4-aminobutyl)-4-(aminomethyl)-3-benzoyl-2-hydroxy-1-(2-phosphorosoacetyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid CAS Name: 3-(4-aminobutyl)-4-(aminomethyl)-3-benzoyl-2-hydroxy-1-(1-oxo-2-phosphorosoethyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid IUPAC Name: 3-(4-aminobutyl)-4-(aminomethyl)-3-benzoyl-2-hydroxy-1-(2-phosphorosoacetyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid Traditional Name: 3-(4-aminobutyl)-4-(aminomethyl)-3-benzoyl-2-hydroxy-1-(2-phosphorosoacetyl)-5-sulfonyl-4,6,7,7a-tetrahydro-3aH-indole-2-carboxylic acid Formula: C23H30N3O8PS MolecularWeight: 539.538361

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=S(=O)=O)C(C2C1N(C(C2(CCCCN)C(=O)C3=CC=CC=C3)(C(=O)O)O)C(=O)CP=O)CN

Isomeric SMILES

C1CC(=S(=O)=O)C(C2C1N(C(C2(CCCCN)C(=O)C3=CC=CC=C3)(C(=O)O)O)C(=O)CP=O)CN

InChI

InChI=1S/C23H30N3O8PS/c24-11-5-4-10-22(20(28)14-6-2-1-3-7-14)19-15(12-25)17(36(33)34)9-8-16(19)26(18(27)13-35-32)23(22,31)21(29)30/h1-3,6-7,15-16,19,31H,4-5,8-13,24-25H2,(H,29,30)