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51T
51T
表記:2,3,6-trifluoro-L-tyrosine
組成式:C9 H8 F3 N O3
SMILES:NC(Cc1c(cc(c(c1F)F)O)F)C(=O)O
InChi:InChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1
定義日:2015-07-13
最終更新日:2024-09-27
公開日:2016-06-22
識別子（ID）:2,3,6-trifluoro-L-tyrosine
N36
N36
表記:3-ethoxy-4-hydroxybenzaldehyde
組成式:C9 H10 O3
SMILES:CCOc1cc(ccc1O)C=O
InChi:InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
別名:Ethyl vanillin
定義日:2022-03-23
最終更新日:2024-09-27
公開日:2022-12-14
識別子（ID）:3-ethoxy-4-hydroxybenzaldehyde
N38
N38
表記:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide
組成式:C26 H41 N3 O7 S
SMILES:COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
InChi:InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1
別名:3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form)
定義日:2016-09-12
最終更新日:2024-09-27
公開日:2016-11-23
識別子（ID）:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide
523
523
表記:2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)
組成式:C10 H19 N3 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([N+]=1C(=O)NC(N)=C(C=1)C)CC2O
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H6,11,12,15,16,17,18,19,20,21,22)/p+1/t6-,7+,8+/m0/s1
別名:5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
定義日:2007-01-22
最終更新日:2024-09-27
識別子（ID）:2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)
N3O
N3O
表記:~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide
組成式:C10 H11 N3 O2
SMILES:CCC(=O)Nc1cnc2onc(C)c2c1
InChi:InChI=1S/C10H11N3O2/c1-3-9(14)12-7-4-8-6(2)13-15-10(8)11-5-7/h4-5H,3H2,1-2H3,(H,12,14)
定義日:2022-08-11
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide
N3X
N3X
表記:~{N}-[(1-methylindazol-6-yl)methyl]propanamide
組成式:C12 H15 N3 O
SMILES:CCC(=O)NCc1ccc2cnn(C)c2c1
InChi:InChI=1S/C12H15N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h4-6,8H,3,7H2,1-2H3,(H,13,16)
定義日:2022-08-11
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-[(1-methylindazol-6-yl)methyl]propanamide
N40
N40
表記:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
組成式:C24 H45 N3 O5 S
SMILES:C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O
InChi:InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1
別名:3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)
定義日:2016-09-12
最終更新日:2024-09-27
公開日:2016-11-23
識別子（ID）:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
N42
N42
表記:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
組成式:C38 H41 N5 O5
SMILES:C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
定義日:2016-04-20
最終更新日:2024-09-27
公開日:2017-04-19
識別子（ID）:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
52T
52T
表記:(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
組成式:C19 H26 N4 O4
SMILES:C(n2c1c(C(OC(NC(C)C)=O)CCC1(O)C)nn2)c3ccc(cc3)OC
InChi:InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19-/m1/s1
定義日:2015-07-20
最終更新日:2024-09-27
公開日:2016-01-13
識別子（ID）:(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
N4F
N4F
表記:1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
組成式:C9 H12 N2 O S
SMILES:CCC(=O)N1CCc2ncsc2C1
InChi:InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3
定義日:2022-08-11
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
N4U
N4U
表記:~{N}-(2-methylpyrimidin-5-yl)propanamide
組成式:C8 H11 N3 O
SMILES:CCC(=O)Nc1cnc(C)nc1
InChi:InChI=1S/C8H11N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3,(H,11,12)
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(2-methylpyrimidin-5-yl)propanamide
54C
54C
表記:(betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
組成式:C16 H20 N2 O4
SMILES:C(C(=O)O)(N)C(c1cn(c2c1cccc2)C(C)(C)C3CO3)O
InChi:InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13-,14+/m0/s1
定義日:2015-07-23
最終更新日:2024-09-27
公開日:2015-10-28
識別子（ID）:(betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
N5U
N5U
表記:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
組成式:C12 H19 N3 O
SMILES:CCC(=O)N1CCCC[CH]1c2cncn2C
InChi:InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
54G
54G
表記:2-hydroxy-5-methylbenzoic acid
組成式:C8 H8 O3
SMILES:c1cc(c(cc1C)C(O)=O)O
InChi:InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
定義日:2015-07-23
最終更新日:2024-09-27
公開日:2016-07-27
識別子（ID）:2-hydroxy-5-methylbenzoic acid
54I
54I
表記:(3E)-3-(hydroxyimino)propanoic acid
組成式:C3 H5 N O3
SMILES:O=C(O)CC=NO
InChi:InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+
定義日:2021-07-15
最終更新日:2024-09-27
公開日:2021-12-01
識別子（ID）:(3E)-3-(hydroxyimino)propanoic acid
54L
54L
表記:pent-4-ynoic acid
組成式:C5 H6 O2
SMILES:C(CCC#C)(=O)O
InChi:InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
定義日:2015-07-23
最終更新日:2024-09-27
公開日:2015-12-02
識別子（ID）:pent-4-ynoic acid
N63
N63
表記:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C22 H30 F3 N3 O8 S
SMILES:FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1
定義日:2022-01-19
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
N65
N65
表記:(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal
組成式:C11 H22 N2 O2
SMILES:CCCC(C)=NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1
定義日:2019-11-13
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanoic acid
N6K
N6K
表記:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
組成式:C10 H13 N3 O2 S
SMILES:CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
別名:N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
定義日:2022-08-12
最終更新日:2024-09-27
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
55I
55I
表記:4-(trifluoromethyl)-L-phenylalanine
組成式:C10 H10 F3 N O2
SMILES:FC(F)(F)c1ccc(CC(N)C(=O)O)cc1
InChi:InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
定義日:2021-07-16
最終更新日:2024-09-27
公開日:2021-09-29
識別子（ID）:4-(trifluoromethyl)-L-phenylalanine
N6Z
N6Z
表記:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
組成式:C27 H29 F2 N5 O3
SMILES:CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
InChi:InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
定義日:2019-11-14
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
N77
N77
表記:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
組成式:C15 H11 F3 N4 O3 S
SMILES:FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
InChi:InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
定義日:2014-06-03
最終更新日:2024-09-27
公開日:2015-10-21
識別子（ID）:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
55S
55S
表記:6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
組成式:C20 H25 N5 O3 S
SMILES:c4c(Nc3nc1ncnc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O
InChi:InChI=1S/C20H25N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H2,21,22,23,24,25)
定義日:2015-07-30
最終更新日:2024-09-27
公開日:2015-09-16
識別子（ID）:6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
562
562
表記:N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
組成式:C12 H26 N7 O4
SMILES:NC(CCCNC(=N)NCCOCCOCCN=[N+]=N)C(=O)O
InChi:InChI=1S/C12H25N7O4/c13-10(11(20)21)2-1-3-16-12(14)17-4-6-22-8-9-23-7-5-18-19-15/h10,15H,1-9,13H2,(H3-,14,16,17,20,21)/p+1/t10-/m0/s1
定義日:2015-07-31
最終更新日:2024-09-27
公開日:2018-03-14
識別子（ID）:N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
N7P
N7P
表記:1-ACETYL-L-PROLINE
組成式:C7 H11 N O3
SMILES:OC(=O)C1N(C(=O)C)CCC1
InChi:InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
別名:N-ACETYLPROLINE
定義日:2003-02-21
最終更新日:2024-09-27
識別子（ID）:1-acetyl-L-proline

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