HIRUDIN (54-65) (SULFATED)

The CAS register number of [Tyr(SO3H)63]-Hirudin Fragment 54-65 is 109528-49-6. It also can be called as Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr(SO3H)-Leu-Gln and the systematic name about this chemical is glycyl-α-aspartylphenylalanyl-α-glutamyl-α-glutamylisoleucylprolyl-α-glutamyl-α-glutamyl-O-sulfotyrosylleucylglutamine. It belongs to the following product categories, such as Coagulation Proteins and ReagentsPeptides for Cell Biology, Hirudin Fragments, AnticoagulantsProteins and Derivatives, Blood, Immune Cell Signaling and Blood, Miscellaneous Peptides, Plasma&Blood Proteins and so on.

Physical properties about [Tyr(SO3H)63]-Hirudin Fragment 54-65 are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 41; (7)#H bond donors: 21; (8)#Freely Rotating Bonds: 50; (9)Polar Surface Area: 465.74 Å²; (10)Index of Refraction: 1.596; (11)Molar Refractivity: 370.24 cm³; (12)Molar Volume: 1088 cm³; (13)Polarizability: 146.7x 10^-24cm³; (14)Surface Tension: 71.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)CCC(=O)N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C(C)CC)CCC2)CCC(=O)O)CCC(=O)O)Cc3ccc(OS(=O)(=O)O)cc3)CC(C )C
(2)InChI: InChI=1/C66H93N13O28S/c1-5-34(4)55(78-59(95)41(21-26-53(88)89)71-56(92)38(18-23-50(82)83)72-61(97)44(29-35-10-7-6-8-11-35)77-63(99)46(31-54(90)91)69-49(81)32-67)65(101)79-27-9-12-47(79)64(100)73-40(20-25-52(86)87)57(93)70-39(19-24-51(84)85)58(94)76-45(30-36-13-15-37(16-14-36)107-108(104,105)106)62(98)75-43(28-33(2)3)60(96)74-42(66(102)103)17-22-48(68)80/h6-8,10-11,13-16,33-34,38-47,55H,5,9,12,17-32,67H2,1-4H3,(H2,68,80)(H,69,81)(H,70,93)(H,71,92)(H,72,97)(H,73,100)(H,74,96)(H,75,98)(H,76,94)(H,77,99)(H,78,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)(H,104,105,106)
(3)InChIKey: CKXMQSIWBKKXGT-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C66H93N13O28S/c1-5-34(4)55(78-59(95)41(21-26-53(88)89)71-56(92)38(18-23-50(82)83)72-61(97)44(29-35-10-7-6-8-11-35)77-63(99)46(31-54(90)91)69-49(81)32-67)65(101)79-27-9-12-47(79)64(100)73-40(20-25-52(86)87)57(93)70-39(19-24-51(84)85)58(94)76-45(30-36-13-15-37(16-14-36)107-108(104,105)106)62(98)75-43(28-33(2)3)60(96)74-42(66(102)103)17-22-48(68)80/h6-8,10-11,13-16,33-34,38-47,55H,5,9,12,17-32,67H2,1-4H3,(H2,68,80)(H,69,81)(H,70,93)(H,71,92)(H,72,97)(H,73,100)(H,74,96)(H,75,98)(H,76,94)(H,77,99)(H,78,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)(H,104,105,106)
(5)Std. InChIKey: CKXMQSIWBKKXGT-UHFFFAOYSA-N