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E6H
E6H
表記:3-methylbenzoselenoate
組成式:C8 H8 O Se
SMILES:Cc1cccc(c1)C([SeH])=O
InChi:InChI=1S/C8H8OSe/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2022-01-04
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:3-methylbenzenecarboselenoic Se-acid
E7I
E7I
表記:benzoselenoate
組成式:C7 H6 O Se
SMILES:[SeH]C(=O)c1ccccc1
InChi:InChI=1S/C7H6OSe/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
定義日:2022-01-04
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:benzenecarboselenoic Se-acid
EIQ
EIQ
表記:~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
組成式:C18 H16 N2 O2 S
SMILES:O=[S](=O)(Nc1ccc(Cc2ccncc2)cc1)c3ccccc3
InChi:InChI=1S/C18H16N2O2S/c21-23(22,18-4-2-1-3-5-18)20-17-8-6-15(7-9-17)14-16-10-12-19-13-11-16/h1-13,20H,14H2
定義日:2022-01-07
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
F9I
F9I
表記:(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
組成式:C35 H49 N3 O23 S2
SMILES:CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CN[S](=O)(=O)c4ccc5ccccc5c4)C(O)=O)[CH]2O)[CH]1O
InChi:InChI=1S/C35H49N3O23S2/c1-14(40)37-23-19(42)10-35(34(49)50,60-30(23)25(44)20(43)11-36-62(51,52)18-8-7-16-5-3-4-6-17(16)9-18)61-31-26(45)22(13-56-63(53,54)55)58-33(28(31)47)59-29-21(12-39)57-32(48)24(27(29)46)38-15(2)41/h3-9,19-33,36,39,42-48H,10-13H2,1-2H3,(H,37,40)(H,38,41)(H,49,50)(H,53,54,55)/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1
定義日:2022-01-19
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
EX9
EX9
表記:3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide
組成式:C27 H33 F N6 O2 S
SMILES:CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45
InChi:InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+
定義日:2022-01-17
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide
EYI
EYI
表記:4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H21 F N4
SMILES:Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45
InChi:InChI=1S/C22H21FN4/c23-16-8-6-15(7-9-16)20-21(18-10-12-24-22-19(18)11-13-25-22)27(14-26-20)17-4-2-1-3-5-17/h6-14,17H,1-5H2,(H,24,25)
定義日:2022-01-17
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
EZQ
EZQ
表記:4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C22 H16 F N5
SMILES:Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4ccnc5[nH]ccc45
InChi:InChI=1S/C22H16FN5/c23-17-3-1-16(2-4-17)20-21(18-7-11-25-22-19(18)8-12-26-22)28(14-27-20)13-15-5-9-24-10-6-15/h1-12,14H,13H2,(H,25,26)
定義日:2022-01-17
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
1KI
1KI
表記:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
組成式:C21 H22 Br F N2 O2 S
SMILES:CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
InChi:InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
定義日:2022-01-24
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
I3L
I3L
表記:allyl-cysteine
組成式:C6 H11 N O2 S
SMILES:N[CH](CSCC=C)C(O)=O
InChi:InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
定義日:2022-02-10
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(2~{R})-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid
I5D
I5D
表記:2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
組成式:C19 H17 N5 O2 S
SMILES:NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
InChi:InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
定義日:2022-06-09
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
I5Q
I5Q
表記:(2S)-butane-1,2-diol
組成式:C4 H10 O2
SMILES:CCC(O)CO
InChi:InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
定義日:2022-01-13
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(2S)-butane-1,2-diol
I5Y
I5Y
表記:(6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide
組成式:C43 H52 N8 O6 S
SMILES:NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2
InChi:InChI=1S/C43H52N8O6S/c44-29-33-8-10-34(11-9-33)30-45-42(54)38-27-31-12-16-36(17-13-31)47-41(53)20-22-51-25-23-50(24-26-51)21-4-7-40(52)46-35-18-14-32(15-19-35)28-39(43(55)48-38)49-58(56,57)37-5-2-1-3-6-37/h1-3,5-6,8-19,38-39,49H,4,7,20-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t38-,39+/m0/s1
定義日:2022-01-13
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide
IE3
IE3
表記:[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
組成式:C23 H28 O10 S
SMILES:COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
InChi:InChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1
定義日:2022-03-11
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
IEC
IEC
表記:(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
組成式:C21 H24 O6 S
SMILES:COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
InChi:InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1
別名:Biaryl-thiogalactoside
定義日:2022-03-11
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
LAO
LAO
表記:2-O-phosphono-alpha-L-arabinopyranose
組成式:C5 H11 O8 P
SMILES:O=P(OC1C(O)C(O)COC1O)(O)O
InChi:InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
別名:2-O-phosphono-alpha-L-arabinose
定義日:2014-02-27
最終更新日:2023-01-10
公開日:2015-08-19
識別子（ID）:2-O-phosphono-alpha-L-arabinopyranose
UY9
UY9
表記:6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
組成式:C31 H28 F3 N7 O2
SMILES:FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)c1ccnc2c1cc(CC)cc2C(=O)NC
InChi:InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(42)35-2)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17-40/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3,(H,35,42)
定義日:2022-08-29
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
X8N
X8N
表記:(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
組成式:C19 H18 Cl N5 O4
SMILES:O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O
InChi:InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1
定義日:2022-11-07
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
KG6
KG6
表記:3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
組成式:C28 H35 N13 O9
SMILES:NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
XPZ
XPZ
表記:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
組成式:C25 H41 N O3
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
定義日:2022-01-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
KGI
KGI
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C27 H33 N13 O9
SMILES:NCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C27H33N13O9/c28-4-14(41)31-5-11-18(44)21(47)27(48-11)40-13(37-17-23(30)33-9-35-25(17)40)2-1-3-38(7-15(42)43)6-12-19(45)20(46)26(49-12)39-10-36-16-22(29)32-8-34-24(16)39/h8-12,18-21,26-27,44-47H,3-7,28H2,(H,31,41)(H,42,43)(H2,29,32,34)(H2,30,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KGX
KGX
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C28 H36 N14 O9
SMILES:NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C28H36N14O9/c29-3-4-32-28(49)33-6-12-18(45)21(48)27(50-12)42-14(39-17-23(31)35-10-37-25(17)42)2-1-5-40(8-15(43)44)7-13-19(46)20(47)26(51-13)41-11-38-16-22(30)34-9-36-24(16)41/h9-13,18-21,26-27,45-48H,3-8,29H2,(H,43,44)(H2,30,34,36)(H2,31,35,37)(H2,32,33,49)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KH9
KH9
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C29 H38 N14 O9
SMILES:NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C29H38N14O9/c30-4-2-5-33-29(50)34-7-13-19(46)22(49)28(51-13)43-15(40-18-24(32)36-11-38-26(18)43)3-1-6-41(9-16(44)45)8-14-20(47)21(48)27(52-14)42-12-39-17-23(31)35-10-37-25(17)42/h10-14,19-22,27-28,46-49H,2,4-9,30H2,(H,44,45)(H2,31,35,37)(H2,32,36,38)(H2,33,34,50)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KHL
KHL
表記:(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
組成式:C28 H34 N14 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C28H34N14O8/c29-22-16-24(36-9-34-22)41(11-38-16)26-20(46)19(45)13(50-26)7-40-5-1-2-14-39-17-23(30)35-10-37-25(17)42(14)27-21(47)18(44)12(49-27)6-33-28(48)32-4-3-31-15(43)8-40/h9-13,18-21,26-27,44-47H,3-8H2,(H,31,43)(H2,29,34,36)(H2,30,35,37)(H2,32,33,48)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
KHX
KHX
表記:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
組成式:C28 H33 N13 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC(=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c(N)ncnc67)C#CC4)[CH](O)[CH]3O
InChi:InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)8-39-4-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)7-32-16(43)6-15(42)31-3-5-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,42)(H,32,43)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
KIC
KIC
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C28 H35 N13 O9
SMILES:NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C28H35N13O9/c29-4-3-15(42)32-6-12-19(45)22(48)28(49-12)41-14(38-18-24(31)34-10-36-26(18)41)2-1-5-39(8-16(43)44)7-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

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件を2024-09-11に公開中

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