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7TQ
7TQ
表記:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
組成式:C37 H36 N6 O5 S
SMILES:O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc6
InChi:InChI=1S/C37H36N6O5S/c1-41-26-39-22-32(41)25-42-24-31(19-27-8-11-34(12-9-27)48-37(44)40-21-28-6-4-3-5-7-28)43(23-30-18-29(20-38)10-17-36(30)42)49(45,46)35-15-13-33(47-2)14-16-35/h3-18,22,26,31H,19,21,23-25H2,1-2H3,(H,40,44)/t31-/m1/s1
定義日:2012-09-06
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
7TR
7TR
表記:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
組成式:C34 H38 N6 O5 S
SMILES:O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(CC)CC
InChi:InChI=1S/C34H38N6O5S/c1-5-38(6-2)34(41)45-31-10-7-25(8-11-31)18-28-22-39(23-29-20-36-24-37(29)3)33-16-9-26(19-35)17-27(33)21-40(28)46(42,43)32-14-12-30(44-4)13-15-32/h7-17,20,24,28H,5-6,18,21-23H2,1-4H3/t28-/m1/s1
定義日:2012-09-06
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
C07
C07
表記:1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
組成式:C18 H18 N4 O2
SMILES:O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
InChi:InChI=1S/C18H18N4O2/c1-10-6-7-11(23)8-14(10)22-17-15(16(19)20-9-21-17)12-4-2-3-5-13(12)18(22)24/h6-9,23H,2-5H2,1H3,(H2,19,20,21)
定義日:2012-07-25
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
FJY
FJY
表記:4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
組成式:C29 H29 F N4 O
SMILES:Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6
InChi:InChI=1S/C29H29FN4O/c1-19-27(20-5-4-10-31-17-20)32-25-15-21(30)6-8-23(25)28(19)34-18-29(2,3)24-9-7-22(16-26(24)34)33-11-13-35-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3
定義日:2012-06-20
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
GTI
GTI
表記:1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
組成式:C12 H14 N4 S
SMILES:n1c(snc1c2ccccc2)N3CCNCC3
InChi:InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
定義日:2011-09-30
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
2N6
2N6
表記:4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C16 H14 N4 S
SMILES:N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
InChi:InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)
定義日:2012-06-06
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
4FJ
4FJ
表記:1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
組成式:C30 H30 F N5 O2
SMILES:Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
InChi:InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
定義日:2012-06-20
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
B00
B00
表記:2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
組成式:C14 H15 N3 O
SMILES:O=C1C=C(N=C(N)N1C)C3CC3c2ccccc2
InChi:InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1
定義日:2012-07-26
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
B02
B02
表記:2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
組成式:C21 H21 N3 O
SMILES:O=C1C=C(N=C(N)N1C)C4CC4c3ccc(c2cccc(c2)C)cc3
InChi:InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
定義日:2012-07-26
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
ZMK
ZMK
表記:methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
組成式:C19 H35 N2 O10 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
InChi:InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
定義日:2012-05-01
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
OLD
OLD
表記:3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
組成式:C14 H14 Br N3 O3
SMILES:O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
InChi:InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1
定義日:2009-06-26
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
0Q1
0Q1
表記:(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
組成式:C20 H19 N O2
SMILES:n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3)c4C)C
InChi:InChI=1S/C20H19NO2/c1-13-19(14(2)23-21-13)16-9-8-15-10-11-20(22,18(15)12-16)17-6-4-3-5-7-17/h3-9,12,22H,10-11H2,1-2H3/t20-/m1/s1
定義日:2012-08-22
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
0QJ
0QJ
表記:5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
組成式:C25 H36 N8 O4
SMILES:O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23-/m1/s1
定義日:2012-04-12
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
0VU
0VU
表記:4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
組成式:C22 H23 N5 O3 S
SMILES:O=C(c3cccc(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)N)c3)N4CCCCC4
InChi:InChI=1S/C22H23N5O3S/c23-31(29,30)19-9-7-18(8-10-19)25-22-24-12-11-20(26-22)16-5-4-6-17(15-16)21(28)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H2,23,29,30)(H,24,25,26)
定義日:2012-07-13
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
0W0
0W0
表記:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
組成式:C22 H24 N8 O13 S2
SMILES:O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1
定義日:2012-07-16
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
0XU
0XU
表記:(2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid
組成式:C15 H21 N7 O5
SMILES:O=C(O)C(N)CCC(N)C=C3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3+/t6-,7-,10+,11+,14+/m0/s1
定義日:2012-09-04
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid
0Y7
0Y7
表記:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
組成式:C23 H25 Cl2 N O4
SMILES:O=C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3
InChi:InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1
定義日:2012-10-02
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
10J
10J
表記:3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
組成式:C25 H21 N5 O2 S
SMILES:O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C
InChi:InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1
定義日:2012-09-23
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
10W
10W
表記:2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
組成式:C24 H20 F N5 O S
SMILES:Fc5ccc(c1sc(cc1)C42NC(=[N@H])N(C(=O)C2CN(c3ccccc3)C4)C)cc5C#N
InChi:InChI=1S/C24H20FN5OS/c1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26/h2-11,18H,13-14H2,1H3,(H2,27,28)/t18-,24-/m0/s1
定義日:2012-09-24
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
10X
10X
表記:(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
組成式:C18 H30 O3
SMILES:O=C(O)CCCCCCC/C=CCC1OC1CC=C/CC
InChi:InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17-/m0/s1
定義日:2012-09-27
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
10Y
10Y
表記:(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
組成式:C18 H30 O3
SMILES:O=C(O)CCCCCCC/C=CCC1OC1CC=C/CC
InChi:InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17+/m0/s1
定義日:2012-09-27
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
13W
13W
表記:3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
組成式:C17 H16 N4 O S
SMILES:O=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C
InChi:InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
定義日:2012-10-04
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
14M
14M
表記:{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
組成式:C22 H33 N3 O3 S
SMILES:O=C(O)CC3CCCN(c2nc(SCCC)c(C(=O)NC1CCCCC1)cc2)C3
InChi:InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
定義日:2012-10-08
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
CA6
CA6
表記:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
組成式:C24 H42 N7 O18 P3 S
SMILES:O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C24H42N7O18P3S/c1-24(2,19(34)22(35)27-8-6-15(32)26-7-4-5-9-53(3,43)44)11-46-52(41,42)49-51(39,40)45-10-14-18(48-50(36,37)38)17(33)23(47-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14-,17-,18-,19+,23-/m1/s1
定義日:2012-05-02
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[4-(methylsulfonyl)butyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
CA8
CA8
表記:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl] hydrogen phosphate
組成式:C29 H44 N7 O18 P3 S
SMILES:O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C29H44N7O18P3S/c1-29(2,24(39)27(40)32-12-10-20(37)31-11-6-7-13-58(48,49)18-8-4-3-5-9-18)15-51-57(46,47)54-56(44,45)50-14-19-23(53-55(41,42)43)22(38)28(52-19)36-17-35-21-25(30)33-16-34-26(21)36/h3-5,8-9,16-17,19,22-24,28,38-39H,6-7,10-15H2,1-2H3,(H,31,37)(H,32,40)(H,44,45)(H,46,47)(H2,30,33,34)(H2,41,42,43)/t19-,22-,23-,24+,28-/m1/s1
定義日:2012-05-23
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[4-(phenylsulfonyl)butyl]amino}propyl)amino]butyl dihydrogen diphosphate (non-preferred name)

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件を2024-08-07に公開中

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