HEPATITIS B VIRUS PRE-S REGION (120-145)

104504-34-9

MFCD00167627

C135 H199 N39 O38 S

3008.36

InChI=1S/C135H199N39O38S/c1-66(2)50-87(118(197)160-89(53-75-34-36-78(179)37-35-75)121(200)166-94(54-74-26-16-13-17-27-74)132(211)173-47-22-32-97(173)126(205)153-69(7)111(190)150-61-103(184)149-63-106(188)189)154-104(185)62-151-113(192)82(30-20-45-146-134(141)142)159-128(207)107(68(5)6)169-116(195)83(31-21-46-147-135(143)144)158-127(206)98-33-23-48-174(98)133(212)95(58-105(186)187)167-115(194)85(39-42-100(138)181)156-119(198)88(51-67(3)4)164-129(208)108(70(8)176)170-117(196)86(40-43-101(139)182)157-123(202)92(56-77-60-145-65-152-77)162-120(199)90(52-73-24-14-12-15-25-73)165-130(209)109(71(9)177)172-131(210)110(72(10)178)171-125(204)96(64-175)168-124(203)93(57-102(140)183)163-122(201)91(55-76-59-148-81-29-19-18-28-79(76)81)161-114(193)84(38-41-99(137)180)155-112(191)80(136)44-49-213-11/h12-19,24-29,34-37,59-60,65-72,80,82-98,107-110,148,175-179H,20-23,30-33,38-58,61-64,136H2,1-11H3,(H2,137,180)(H2,138,181)(H2,139,182)(H2,140,183)(H,145,152)(H,149,184)(H,150,190)(H,151,192)(H,153,205)(H,154,185)(H,155,191)(H,156,198)(H,157,202)(H,158,206)(H,159,207)(H,160,197)(H,161,193)(H,162,199)(H,163,201)(H,164,208)(H,165,209)(H,166,200)(H,167,194)(H,168,203)(H,169,195)(H,170,196)(H,171,204)(H,172,210)(H,186,187)(H,188,189)(H4,141,142,146)(H4,143,144,147)/t69-,70+,71+,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1

InChIKey=NDYBPVSCZMKIEN-PIDTYYQQSA-N

CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N

pro_donors:43

pro_acceptors:77

XLogP3:0.0

Bulk/Fine:F