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KGC
KGC
表記:N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSINE
組成式:C11 H18 N2 O6
SMILES:O=C(O)C1(OC(=O)CC1)NCCCCC(C(=O)O)N
InChi:InChI=1S/C11H18N2O6/c12-7(9(15)16)3-1-2-6-13-11(10(17)18)5-4-8(14)19-11/h7,13H,1-6,12H2,(H,15,16)(H,17,18)/t7-,11+/m0/s1
定義日:2007-01-15
最終更新日:2024-09-27
識別子（ID）:N~6~-[(2R)-2-carboxy-5-oxotetrahydrofuran-2-yl]-L-lysine
KGH
KGH
表記:(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C7 H15 N O5
SMILES:N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7+/m0/s1
定義日:2019-05-21
最終更新日:2024-09-27
公開日:2020-07-08
識別子（ID）:(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
5FQ
5FQ
表記:N-pentyl-L-alaninamide
組成式:C8 H18 N2 O
SMILES:CCCCCNC(C(C)N)=O
InChi:InChI=1S/C8H18N2O/c1-3-4-5-6-10-8(11)7(2)9/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
定義日:2015-09-21
最終更新日:2024-09-27
公開日:2016-03-30
識別子（ID）:N-pentyl-L-alaninamide
5FU
5FU
表記:5-FLUORO-URIDINE-5'-MONOPHOSPHATE
組成式:C9 H12 F N2 O9 P
SMILES:FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
定義日:2007-02-02
最終更新日:2024-09-27
識別子（ID）:5-fluorouridine 5'-(dihydrogen phosphate)
KH0
KH0
表記:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C31 H41 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1
別名:(S,S,S)-13b
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-08-23
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
KH4
KH4
表記:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
組成式:C15 H25 N4 O8 P S
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
定義日:2014-04-03
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
5GF
5GF
表記:5-fluoro-beta-D-glucopyranose
組成式:C6 H11 F O6
SMILES:FC1(OC(O)C(O)C(O)C1O)CO
InChi:InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6-/m1/s1
別名:5-fluoro-beta-D-glucose
定義日:2012-09-09
最終更新日:2024-09-27
公開日:2012-11-09
識別子（ID）:(2R,3R,4R,5S,6S)-6-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol (non-preferred name)
5GG
5GG
表記:Deoxyhypusine
組成式:C10 H23 N3 O2
SMILES:NC(C(=O)O)CCCCNCCCCN
InChi:InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1
定義日:2015-09-23
最終更新日:2024-09-27
公開日:2016-01-20
識別子（ID）:N~6~-(4-aminobutyl)-L-lysine
0UO
0UO
表記:4-methoxy-L-tryptophan
組成式:C12 H14 N2 O3
SMILES:O=C(O)C(N)Cc2c1c(cccc1OC)nc2
InChi:InChI=1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)/t8-/m0/s1
定義日:2012-06-20
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:4-methoxy-L-tryptophan
0UZ
0UZ
表記:(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
組成式:C8 H8 Cl N O3
SMILES:Clc1cc(ccc1O)C(C(=O)O)N
InChi:InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m1/s1
定義日:2012-06-27
最終更新日:2024-09-27
識別子（ID）:(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
KHR
KHR
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
組成式:C21 H20 F N5 O4 S
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
0V5
0V5
表記:(2R)-2-(phosphonooxy)propanoic acid
組成式:C3 H7 O6 P
SMILES:O=P(OC(C(=O)O)C)(O)O
InChi:InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
定義日:2012-06-29
最終更新日:2024-09-27
識別子（ID）:(2R)-2-(phosphonooxy)propanoic acid
KI1
KI1
表記:1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
組成式:C15 H17 Cl F3 N O2 S
SMILES:O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChi:InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
定義日:2013-01-08
最終更新日:2024-09-27
公開日:2013-03-06
識別子（ID）:1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
KI2
KI2
表記:3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
組成式:C18 H19 N O5
SMILES:O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
定義日:2002-12-23
最終更新日:2024-09-27
識別子（ID）:(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
KI7
KI7
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C22 H20 F2 N4 O7 S2
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIH
KIH
表記:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C23 H23 F N4 O5 S
SMILES:COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIK
KIK
表記:(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
組成式:C5 H9 N O2
SMILES:N[CH](CO)C(=O)C=C
InChi:InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h2,4,7H,1,3,6H2/t4-/m0/s1
定義日:2016-08-23
最終更新日:2024-09-27
公開日:2017-01-18
識別子（ID）:(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
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:2024-09-27
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
0W5
0W5
表記:(2E,4E)-11-methyldodeca-2,4-dienoic acid
組成式:C13 H22 O2
SMILES:O=C(O)C=CC=CCCCCCC(C)C
InChi:InChI=1S/C13H22O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,14,15)/b7-5+,11-9+
定義日:2012-07-19
最終更新日:2024-09-27
公開日:2012-10-19
識別子（ID）:(2E,4E)-11-methyldodeca-2,4-dienoic acid
0W6
0W6
表記:(4S)-4-aminopentanoic acid
組成式:C5 H11 N O2
SMILES:O=C(O)CCC(N)C
InChi:InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
別名:(2E,4S)-4-aminopent-2-enoic acid, Bound form
定義日:2012-07-19
最終更新日:2024-09-27
公開日:2012-10-19
識別子（ID）:(4S)-4-aminopentanoic acid
KJ0
KJ0
表記:N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C30 H40 N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
定義日:2022-09-22
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
0WN
0WN
表記:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
組成式:C24 H27 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
InChi:InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
別名:Afatinib, bound form
定義日:2012-07-27
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
0WO
0WO
表記:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid
組成式:C19 H21 N3 O6 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
別名:Oxacillin, hydroxylated form
定義日:2012-07-27
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
KJK
KJK
表記:(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
組成式:C19 H28 B N3 O5
SMILES:NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
InChi:InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
定義日:2019-05-24
最終更新日:2024-09-27
公開日:2019-09-11
識別子（ID）:(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
0WZ
0WZ
表記:3-(1H-pyrazol-1-yl)-L-tyrosine
組成式:C12 H13 N3 O3
SMILES:O=C(O)C(N)Cc1ccc(O)c(c1)n2nccc2
InChi:InChI=1S/C12H13N3O3/c13-9(12(17)18)6-8-2-3-11(16)10(7-8)15-5-1-4-14-15/h1-5,7,9,16H,6,13H2,(H,17,18)/t9-/m0/s1
定義日:2012-08-16
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:3-(1H-pyrazol-1-yl)-L-tyrosine

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