Basic Information |
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| Product Name： | SEMASTATIN-5B |
| English Synonyms： | SEMASTATIN-5B ; THR-SER-TRP-SER-PRO-CYS-SER-ALA-SER-CYS-GLY-GLY-GLY-HIS-TYR-GLN-ARG-THR-ARG ; TSWSPCSASCGGGHYQRTR |
| MDL Number.： | MFCD11656196 |
| H bond acceptor： | 57 |
| H bond donor： | 35 |
| Smile： | C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](Cc5ccc(cc5)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)O |
| InChi： | InChI=1S/C83H125N29O28S2/c1-38(98-73(131)53(31-113)106-76(134)58(36-142)110-77(135)59-13-8-22-112(59)80(138)56(34-116)108-71(129)51(24-42-26-93-46-10-5-4-9-45(42)46)104-74(132)55(33-115)107-78(136)64(85)39(2)117)66(124)105-54(32-114)75(133)109-57(35-141)67(125)96-29-62(122)94-28-61(121)95-30-63(123)99-52(25-43-27-90-37-97-43)72(130)103-50(23-41-14-16-44(119)17-15-41)70(128)101-48(18-19-60(84)120)68(126)100-47(11-6-20-91-82(86)87)69(127)111-65(40(3)118)79(137)102-49(81(139)140)12-7-21-92-83(88)89/h4-5,9-10,14-17,26-27,37-40,47-59,64-65,93,113-119,141-142H,6-8,11-13,18-25,28-36,85H2,1-3H3,(H2,84,120)(H,90,97)(H,94,122)(H,95,121)(H,96,125)(H,98,131)(H,99,123)(H,100,126)(H,101,128)(H,102,137)(H,103,130)(H,104,132)(H,105,124)(H,106,134)(H,107,136)(H,108,129)(H,109,133)(H,110,135)(H,111,127)(H,139,140)(H4,86,87,91)(H4,88,89,92)/t38-,39+,40+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1 |
| InChiKey： | InChIKey=CMEFUEIEJPJQIJ-YOHPQOENSA-N |
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