Pacidamycin 1
[CAS# 121264-05-9]

Identification

• Name: Pacidamycin 1
• Synonyms: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Aminopropanoyl]Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Oxo-Heptanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid; 2-[[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-1,5-Dioxoheptyl]-[(E)-[5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid; 2-[[[(6S)-3-[[(2S)-2-(Alanylamino)-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-2,6-Diamino-5-Keto-Heptanoyl]-[(E)-[5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(1H-Indol-3-Yl)Propionic Acid
• Molecular Formula: C₄₁H₅₀N₁₀O₁₂
• Molecular Weight: 874.91
• CAS Registry Number: 121264-05-9
• SMILES: [C@@H](NC(=O)[C@@H](N)C)(C(=O)N(C(C(N)C(=O)N(\C=C/2OC(N1C(=O)NC(=O)C=C1)C(O)C2)C(=O)NC(CC3=C[NH]C4=C3C=CC=C4)C(=O)O)CC(=O)[C@@H](N)C)C)CC5=CC=CC(=C5)O
• InChI: 1S/C41H50N10O12/c1-20(42)31(53)17-30(49(3)36(57)28(46-35(56)21(2)43)14-22-7-6-8-24(52)13-22)34(44)37(58)51(19-25-16-32(54)38(63-25)50-12-11-33(55)48-41(50)62)40(61)47-29(39(59)60)15-23-18-45-27-10-5-4-9-26(23)27/h4-13,18-21,28-30,32,34,38,45,52,54H,14-17,42-44H2,1-3H3,(H,46,56)(H,47,61)(H,59,60)(H,48,55,62)/b25-19+/t20-,21-,28-,29?,30?,32?,34?,38?/m0/s1
• InChIKey: JDBFIOJXHILWCK-JJPILVDZSA-N

Properties

• Density: 1.493g/cm³ (Cal.)