(N-Adamantaneacetyl-D-Arg(0)-Hyp(3)-Thi(5,8)-D-Phe(7))Bradykinin
[CAS# 138866-14-5]

Identification

• Name: (N-Adamantaneacetyl-D-Arg(0)-Hyp(3)-Thi(5,8)-D-Phe(7))Bradykinin
• Synonyms: 1-Adamantanecarboxylic Acid-Arg(0)-Hyp(3)-Thi(5,8)-Phe(7)-Bradykinin; Aahtp-Bradykinin; Bradykinin, 1-Adamantanecarboxylic Acid-Arg(0)-Hyp(3)-Thi(5,8)-Phe(7)-
• Molecular Formula: C₆₇H₉₇N₁₉O₁₄S₂
• Molecular Weight: 1456.74
• CAS Registry Number: 138866-14-5
• SMILES: C8=C(CC(NC(CNC(C5N(C(C4N(C(C(NC(C(NC(C12CC3CC(C1)CC(C2)C3)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O)CCC4)=O)CC(O)C5)=O)=O)C(NC(C(NC(CC6=CC=CC=C6)C(NC(CC7=CC=CS7)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)CO)=O)SC=C8
• InChI: 1S/C67H97N19O14S2/c68-64(69)74-18-4-14-44(84-63(100)67-31-38-24-39(32-67)26-40(25-38)33-67)54(90)79-45(15-5-19-75-65(70)71)60(96)85-21-7-17-51(85)61(97)86-35-41(88)28-52(86)59(95)77-34-53(89)78-48(29-42-12-8-22-101-42)56(92)83-50(36-87)58(94)81-47(27-37-10-2-1-3-11-37)55(91)82-49(30-43-13-9-23-102-43)57(93)80-46(62(98)99)16-6-20-76-66(72)73/h1-3,8-13,22-23,38-41,44-52,87-88H,4-7,14-21,24-36H2,(H,77,95)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,83,92)(H,84,100)(H,98,99)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)
• InChIKey: UDQHGKDKOSVRCN-UHFFFAOYSA-N