Basic Information |
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| Product Name： | SEMASTATIN-5A1 |
| English Synonyms： | GPWERCTAQCGGGIQARRR ; GLY-PRO-TRP-GLU-ARG-CYS-THR-ALA-GLN-CYS-GLY-GLY-GLY-ILE-GLN-ALA-ARG-ARG-ARG ; SEMASTATIN-5A1 |
| MDL Number.： | MFCD11656194 |
| H bond acceptor： | 59 |
| H bond donor： | 36 |
| Smile： | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]3CCCN3C(=O)CN |
| InChi： | InChI=1S/C85H140N34O25S2/c1-6-40(2)65(79(141)112-50(21-24-58(87)121)70(132)105-41(3)67(129)107-47(16-9-27-97-82(89)90)71(133)109-48(17-10-28-98-83(91)92)72(134)113-53(81(143)144)19-12-30-100-85(95)96)117-62(125)37-103-60(123)35-102-61(124)36-104-69(131)55(38-145)115-75(137)51(22-25-59(88)122)108-68(130)42(4)106-80(142)66(43(5)120)118-77(139)56(39-146)116-73(135)49(18-11-29-99-84(93)94)110-74(136)52(23-26-64(127)128)111-76(138)54(32-44-34-101-46-15-8-7-14-45(44)46)114-78(140)57-20-13-31-119(57)63(126)33-86/h7-8,14-15,34,40-43,47-57,65-66,101,120,145-146H,6,9-13,16-33,35-39,86H2,1-5H3,(H2,87,121)(H2,88,122)(H,102,124)(H,103,123)(H,104,131)(H,105,132)(H,106,142)(H,107,129)(H,108,130)(H,109,133)(H,110,136)(H,111,138)(H,112,141)(H,113,134)(H,114,140)(H,115,137)(H,116,135)(H,117,125)(H,118,139)(H,127,128)(H,143,144)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t40-,41-,42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,65-,66-/m0/s1 |
| InChiKey： | InChIKey=BVBDXZMOGRCKHG-DUYBHHSTSA-N |
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