Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DNCL003222

Drug Information
NameHepatitis B vaccine
CompanyEmergent BioSolutions
IndicationHepatitis B
[ICD9: 070.2, 070.3   ICD10: B16, B18.0, B18.1]
Phase II    
Structure

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InChI1S/C135H199N39O38S/c1-66(2)50-87(155-104(185)62-152-112(190)80(13
6)29-20-45-147-134(142)143)118(196)160-89(53-75-34-36-78(179)37-3
5-75)121(199)166-94(54-74-26-16-13-17-27-74)131(209)173-47-22-32-
97(173)126(204)154-69(7)111(189)151-61-103(184)150-63-106(188)212
-133(211)107(68(5)6)169-116(194)83(31-21-46-148-135(144)145)159-1
27(205)98-33-23-48-174(98)132(210)95(58-105(186)187)167-115(193)8
5(39-42-100(139)181)157-119(197)88(51-67(3)4)164-128(206)108(70(8
)176)170-117(195)86(40-43-101(140)182)158-123(201)92(56-77-60-146
-65-153-77)162-120(198)90(52-73-24-14-12-15-25-73)165-129(207)109
(71(9)177)172-130(208)110(72(10)178)171-125(203)96(64-175)168-124
(202)93(57-102(141)183)163-122(200)91(55-76-59-149-82-30-19-18-28
-79(76)82)161-114(192)84(38-41-99(138)180)156-113(191)81(137)44-4
9-213-11/h12-19,24-28,30,34-37,59-60,65-72,77,80-81,83-98,107-110
,149,175-179H,20-23,29,31-33,38-58,61-64,136-137H2,1-11H3,(H2,138
,180)(H2,139,181)(H2,140,182)(H2,141,183)(H,150,184)(H,151,189)(H
,152,190)(H,154,204)(H,155,185)(H,156,191)(H,157,197)(H,158,201)(
H,159,205)(H,160,196)(H,161,192)(H,162,198)(H,163,200)(H,164,206)
(H,165,207)(H,166,199)(H,167,193)(H,168,202)(H,169,194)(H,170,195
)(H,171,203)(H,172,208)(H,186,187)(H4,142,143,147)(H4,144,145,148
)/t69-,70+,71+,72+,77?,80-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91
-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1
InChIKeySPSXSWRZQFPVTJ-ZQQKUFEYSA-N
Canonical SMILESCC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NC
(C)C(=O)NCC(=O)NCC(=O)OC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=
O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=
O)N)NC(=O)C(CC5C=NC=N5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(C(C)O)
NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCC(=O)N)
NC(=O)C(CCSC)N)NC(=O)CNC(=O)C(CCCNC(=N)N)N    
Isomeric SMILESC[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC
(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)OC
(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=
O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)
N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=
C6)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](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)
[C@H](CCSC)N)O
FormulaC135H199N39O38S
PubChem Compound IDCID 16131310.



 

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