CAP-3_Chemical Cloud Database

CAP-3

Basic Information
Product Name：	CAP-3
English Synonyms：	PYROKININ ; CAP-3 ; PYROKININ-2 ; PYROKININ-1 ; TGPSASSGLWFGPRL
MDL Number.：	MFCD18252088
H bond acceptor：	39
H bond donor：	22
Smile：	CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H]([C@@H](C)O)N
InChi：	InChI=1S/C70H105N19O20/c1-36(2)25-45(80-54(94)30-76-60(99)49(33-90)86-65(104)51(35-92)85-58(97)38(5)79-64(103)50(34-91)87-67(106)53-21-14-24-89(53)56(96)32-78-68(107)57(71)39(6)93)62(101)83-47(28-41-29-75-43-18-11-10-17-42(41)43)63(102)82-46(27-40-15-8-7-9-16-40)59(98)77-31-55(95)88-23-13-20-52(88)66(105)81-44(19-12-22-74-70(72)73)61(100)84-48(69(108)109)26-37(3)4/h7-11,15-18,29,36-39,44-53,57,75,90-93H,12-14,19-28,30-35,71H2,1-6H3,(H,76,99)(H,77,98)(H,78,107)(H,79,103)(H,80,94)(H,81,105)(H,82,102)(H,83,101)(H,84,100)(H,85,97)(H,86,104)(H,87,106)(H,108,109)(H4,72,73,74)/t38-,39+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
InChiKey：	InChIKey=TYIVBMSUVDCUHK-LIWTUVPRSA-N

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