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9KL
9KL
表記:(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
組成式:C16 H14 O3
SMILES:c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
別名:Dexketoprofen
定義日:2018-05-21
最終更新日:2020-06-17
公開日:2019-03-13
識別子(ID):(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
A03
A03
表記:(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide
組成式:C37 H63 N17 O9
SMILES:O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)C)CCCNC(=[N@H])N)CCCNC(=[N@H])N
InChi:InChI=1S/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/m1/s1
別名:ARC-1039
定義日:2010-05-27
最終更新日:2020-06-17
識別子(ID):(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)
A3S
A3S
表記:SERINE-3'-AMINOADENOSINE
組成式:C13 H19 N7 O5
SMILES:O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)CO
InChi:InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1
別名:N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
定義日:2004-06-24
最終更新日:2020-06-17
識別子(ID):3'-deoxy-3'-(L-serylamino)adenosine
A70
A70
表記:N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide
組成式:C42 H70 N6 O5
SMILES:O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4
InChi:InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1
別名:A70450
定義日:1999-07-08
最終更新日:2020-06-17
識別子(ID):(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide
A8X
A8X
表記:3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
組成式:C21 H21 F N2 O4 S
SMILES:OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
InChi:InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
別名:Ramatroban
定義日:2018-10-23
最終更新日:2020-06-17
公開日:2018-12-19
識別子(ID):3-[(3~{R})-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
AFS
AFS
表記:N-[(1R)-1-phosphonoethyl]-L-alaninamide
組成式:C5 H13 N2 O4 P
SMILES:O=C(NC(C)P(=O)(O)O)C(N)C
InChi:InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1
別名:Alafosfalin
定義日:2013-01-17
最終更新日:2020-06-17
公開日:2013-07-10
識別子(ID):N-[(1R)-1-phosphonoethyl]-L-alaninamide
AGG
AGG
表記:TIROFIBAN
組成式:C22 H36 N2 O5 S
SMILES:O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
InChi:InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
別名:N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
定義日:2004-07-19
最終更新日:2020-06-17
識別子(ID):N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine
AHI
AHI
表記:3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIUM
組成式:C4 H13 N4 O
SMILES:N(/O)=C(/N)NCCC[NH3+]
InChi:InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1
別名:DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
定義日:2004-05-20
最終更新日:2020-06-17
識別子(ID):3-(N''-hydroxycarbamimidamido)propan-1-aminium
LJW
LJW
表記:4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
組成式:C13 H17 N3 O S
SMILES:CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N
InChi:InChI=1S/C13H17N3OS/c1-7(2)17-10-5-4-9(16-3)8-6-11(13(14)15)18-12(8)10/h4-7,16H,1-3H3,(H3,14,15)
定義日:2019-08-20
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
UVJ
UVJ
表記:3-(2-methyl-1H-benzimidazol-1-yl)propanamide
組成式:C11 H13 N3 O
SMILES:n2(c1ccccc1nc2C)CCC(N)=O
InChi:InChI=1S/C11H13N3O/c1-8-13-9-4-2-3-5-10(9)14(8)7-6-11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)
定義日:2020-06-02
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):3-(2-methyl-1H-benzimidazol-1-yl)propanamide
UX1
UX1
表記:1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
組成式:C12 H14 F N O
SMILES:c1(c(cccc1)F)CC2(CC2)C(NC)=O
InChi:InChI=1S/C12H14FNO/c1-14-11(15)12(6-7-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15)
定義日:2020-06-03
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
UX7
UX7
表記:N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
組成式:C12 H12 N2 O2 S
SMILES:N(C(=O)C1CC1)c2sc3c(n2)ccc(OC)c3
InChi:InChI=1S/C12H12N2O2S/c1-16-8-4-5-9-10(6-8)17-12(13-9)14-11(15)7-2-3-7/h4-7H,2-3H2,1H3,(H,13,14,15)
定義日:2020-06-03
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
OWG
OWG
表記:3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
組成式:C33 H38 N6 O6
SMILES:c5(c(CCC(N1C(c2c(CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc4c(nc(N)nc4)N)cc5OC)OC
InChi:InChI=1S/C33H38N6O6/c1-41-24-9-6-20(7-10-24)30-25-16-27(43-3)26(42-2)15-22(25)18-37-39(30)29(40)11-8-21-12-19(14-28(44-4)31(21)45-5)13-23-17-36-33(35)38-32(23)34/h6-7,9-10,12,14-17,30,37H,8,11,13,18H2,1-5H3,(H4,34,35,36,38)/t30-/m0/s1
定義日:2019-07-12
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
O7S
O7S
表記:(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
組成式:C30 H40 F N3 O6
SMILES:C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O
InChi:InChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1
定義日:2019-06-17
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
O8D
O8D
表記:(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
組成式:C30 H39 N3 O7
SMILES:C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)=O)O
InChi:InChI=1S/C30H39N3O7/c1-5-8-21-11-12-26(36)31-13-6-9-20(4)15-22(34)16-23(35)17-27-32-24(18-39-27)29(37)33-14-7-10-25(33)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-22,25,28,34H,1,7-8,10,13-14,16-17H2,2-4H3,(H,31,36)/b9-6+,12-11+,20-15+/t21-,22-,25-,28-/m1/s1
定義日:2019-06-18
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
O8J
O8J
表記:(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
組成式:C28 H37 N3 O7
SMILES:C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O)OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O)O)C
InChi:InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1
定義日:2019-06-18
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
KM2
KM2
表記:7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide
組成式:C12 H16 N4 S
SMILES:C[CH](CN)Nc1cccc2cc(sc12)C(N)=N
InChi:InChI=1S/C12H16N4S/c1-7(6-13)16-9-4-2-3-8-5-10(12(14)15)17-11(8)9/h2-5,7,16H,6,13H2,1H3,(H3,14,15)/t7-/m0/s1
定義日:2019-06-07
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide
LF5
LF5
表記:4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
組成式:C12 H13 Cl N2 O S
SMILES:CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N
InChi:InChI=1S/C12H13ClN2OS/c1-6(2)16-9-4-3-8(13)7-5-10(12(14)15)17-11(7)9/h3-6H,1-2H3,(H3,14,15)
定義日:2019-08-10
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
D43
D43
表記:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:C19 H26 N2 O3
SMILES:CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
InChi:InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
定義日:2019-06-21
最終更新日:2020-06-12
公開日:2020-06-17
識別子(ID):~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
HEO
HEO
表記:HEME O
組成式:C49 H58 Fe N4 O5
SMILES:[Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CCC=C(/CCC=C(CCC=C(C)C)C)C)C)c(c7C=C)C)C(=C8CCC(=O)O)C
InChi:InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40
定義日:2000-09-28
最終更新日:2020-06-11
識別子(ID):[3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}di(propanoato)(2-)]iron(2+)
VSK
VSK
表記:(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
組成式:C22 H27 N3 O
SMILES:Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
InChi:InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1
別名:VSK-B24
定義日:2017-07-21
最終更新日:2020-06-05
公開日:2018-09-12
識別子(ID):(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
L5K
L5K
表記:~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide
組成式:C22 H17 N3 O7 S
SMILES:OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2
InChi:InChI=1S/C22H17N3O7S/c26-21(22(27)8-9-22)23-13-2-1-3-14(10-13)24-33(30,31)16-5-7-19-18(12-16)17-6-4-15(25(28)29)11-20(17)32-19/h1-7,10-12,24,27H,8-9H2,(H,23,26)
定義日:2019-07-22
最終更新日:2020-06-05
公開日:2020-06-10
識別子(ID):~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide
TJ1
TJ1
表記:3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
組成式:C5 H8 N2 O2
SMILES:C1(=O)NC(=NO1)C(C)C
InChi:InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
定義日:2020-03-20
最終更新日:2020-06-05
公開日:2020-06-10
識別子(ID):3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
NTQ
NTQ
表記:(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
組成式:C17 H20 F2 N4 O2
SMILES:Cc1[nH]nc2NC(=O)C=C([CH]3CC[CH](CC3)NC(=O)[CH]4CC4(F)F)c12
InChi:InChI=1S/C17H20F2N4O2/c1-8-14-11(6-13(24)21-15(14)23-22-8)9-2-4-10(5-3-9)20-16(25)12-7-17(12,18)19/h6,9-10,12H,2-5,7H2,1H3,(H,20,25)(H2,21,22,23,24)/t9-,10-,12-/m0/s1
定義日:2019-12-13
最終更新日:2020-06-05
公開日:2020-06-10
識別子(ID):(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
4M3
4M3
表記:N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine
組成式:C23 H25 N5 O7
SMILES:c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)=O)CC(O)=O)=O)=O)/C(N)=N
InChi:InChI=1S/C23H25N5O7/c24-20(25)14-6-8-15(9-7-14)21(32)26-11-10-17(29)27-16(12-18(30)31)22(33)28-19(23(34)35)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H3,24,25)(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H,34,35)/t16-,19-/m0/s1
定義日:2015-04-14
最終更新日:2020-06-01
公開日:2015-12-16
識別子(ID):N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine

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