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GWT
GWT
表記:(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
組成式:C37 H61 N4 O7
SMILES:COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1
InChi:InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1
定義日:2018-10-12
最終更新日:2024-09-27
公開日:2019-01-30
識別子（ID）:(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
GWZ
GWZ
表記:(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide
組成式:C40 H61 N5 O7
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)C(C)(C)O
InChi:InChI=1S/C40H61N5O7/c1-27(2)23-32(36(47)40(5,6)51)42-39(50)34(25-30-15-11-8-12-16-30)44-38(49)33(24-28(3)4)43-37(48)31(18-17-29-13-9-7-10-14-29)41-35(46)26-45-19-21-52-22-20-45/h7-16,27-28,31-34,36,47,51H,17-26H2,1-6H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,36+/m0/s1
定義日:2018-10-12
最終更新日:2024-09-27
公開日:2019-01-30
識別子（ID）:(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide
A1APR
A1APR
表記:(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
組成式:C23 H23 F N8 O
SMILES:Cc1c(N)cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(=O)Cn2n1
InChi:InChI=1S/C23H23FN8O/c1-12-16(8-27-10-18(12)25)15-5-13-6-19(28-9-17(13)23(26)22(15)24)29-20-7-14-3-4-31(2)21(33)11-32(14)30-20/h5-10H,3-4,11,25-26H2,1-2H3,(H,28,29,30)
定義日:2024-04-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
A1AQQ
A1AQQ
表記:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
組成式:C51 H56 F2 N5 O11 P S
SMILES:O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O
InChi:InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1
定義日:2024-05-01
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
A1AZ1
A1AZ1
表記:2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
組成式:C29 H32 N6 O
SMILES:Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1
InChi:InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)
定義日:2024-07-25
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
A1AZ5
A1AZ5
表記:(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
組成式:C27 H45 N7 O
SMILES:CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)C=CC)NCCCCCN(C)C
InChi:InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+
定義日:2024-07-29
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
A1D5E
A1D5E
表記:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
組成式:C8 H15 N3 O4
SMILES:NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
別名:4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
定義日:2024-01-04
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
1BH
1BH
表記:N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
組成式:C26 H33 N3 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
InChi:InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide
1C3
1C3
表記:1-(3,4,5-trimethoxybenzyl)-L-proline
組成式:C15 H21 N O5
SMILES:O=C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2
InChi:InChI=1S/C15H21NO5/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-16-6-4-5-11(16)15(17)18/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)/t11-/m0/s1
定義日:2012-11-30
最終更新日:2024-09-27
公開日:2013-04-03
識別子（ID）:1-(3,4,5-trimethoxybenzyl)-L-proline
1C9
1C9
表記:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
組成式:C24 H25 Cl F N5 O2
SMILES:Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
InChi:InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
別名:Dacomitinib
定義日:2012-12-03
最終更新日:2024-09-27
公開日:2013-01-11
識別子（ID）:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
H2T
H2T
表記:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:C29 H30 Cl N7 O
SMILES:CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1
InChi:InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h6-9,12-13,20H,5,10-11,14-15H2,1-4H3,(H,31,33)
定義日:2022-02-07
最終更新日:2024-09-27
公開日:2022-04-27
識別子（ID）:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
H8V
H8V
表記:(2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
組成式:C33 H51 N5 O4 S
SMILES:CC(c3ccc4nc(CC(NC(=O)CC)C(NC(C1CCCCC1)CNC(=O)C(CCN2CCOCC2)C)=O)sc4c3)C
InChi:InChI=1S/C33H51N5O4S/c1-5-30(39)35-27(20-31-36-26-12-11-25(22(2)3)19-29(26)43-31)33(41)37-28(24-9-7-6-8-10-24)21-34-32(40)23(4)13-14-38-15-17-42-18-16-38/h11-12,19,22-24,27-28H,5-10,13-18,20-21H2,1-4H3,(H,34,40)(H,35,39)(H,37,41)/t23-,27+,28-/m1/s1
定義日:2018-06-15
最終更新日:2024-09-27
公開日:2021-06-02
識別子（ID）:(2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
21F
21F
表記:N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
組成式:C16 H23 Cl I N3 O4 S
SMILES:O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
InChi:InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
定義日:2013-08-15
最終更新日:2024-09-27
公開日:2013-11-27
識別子（ID）:N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
A1H4A
A1H4A
表記:8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
組成式:C35 H37 F3 N6 O7 S
SMILES:Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
InChi:InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1
別名:LIPID FRAGMENT
定義日:2024-02-13
最終更新日:2024-09-27
公開日:2024-05-22
識別子（ID）:8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7~{S})-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
A1H5D
A1H5D
表記:Hydroxychloroquine
組成式:C18 H26 Cl N3 O
SMILES:CCN(CCO)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
InChi:InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1
別名:2-[[(4~{R})-4-[(7-chloranylquinolin-4-yl)amino]pentyl]-ethyl-amino]ethanol
定義日:2024-02-27
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:2-[[(4~{R})-4-[(7-chloranylquinolin-4-yl)amino]pentyl]-ethyl-amino]ethanol
A1H8J
A1H8J
表記:4-[(4-methylpiperazin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
組成式:C20 H24 F3 N3
SMILES:CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F)F)cc2
InChi:InChI=1S/C20H24F3N3/c1-25-10-12-26(13-11-25)15-17-4-8-19(9-5-17)24-14-16-2-6-18(7-3-16)20(21,22)23/h2-9,24H,10-15H2,1H3
定義日:2024-04-16
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[[4-(trifluoromethyl)phenyl]methyl]aniline
A1H9Q
A1H9Q
表記:~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
組成式:C20 H27 N3 O
SMILES:COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1
InChi:InChI=1S/C20H27N3O/c1-22-11-13-23(14-12-22)16-18-3-7-19(8-4-18)21-15-17-5-9-20(24-2)10-6-17/h3-10,21H,11-16H2,1-2H3
定義日:2024-04-29
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
A1IBS
A1IBS
表記:~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
組成式:C19 H24 F N3
SMILES:CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2
InChi:InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-16-6-8-18(9-7-16)21-14-17-4-2-3-5-19(17)20/h2-9,21H,10-15H2,1H3
定義日:2024-05-14
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
A1IEH
A1IEH
表記:~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
組成式:C19 H23 F2 N3
SMILES:CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2
InChi:InChI=1S/C19H23F2N3/c1-23-8-10-24(11-9-23)14-15-2-5-17(6-3-15)22-13-16-4-7-18(20)19(21)12-16/h2-7,12,22H,8-11,13-14H2,1H3
定義日:2024-06-13
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
A1IEI
A1IEI
表記:~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
組成式:C19 H24 F N3
SMILES:CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2
InChi:InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-17-4-8-19(9-5-17)21-14-16-2-6-18(20)7-3-16/h2-9,21H,10-15H2,1H3
定義日:2024-06-13
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
A1IFL
A1IFL
表記:(2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide
組成式:C36 H57 N5 O10
SMILES:COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH](C)[CH](NC[C]4(C)O)C=O)cc1
InChi:InChI=1S/C36H57N5O10/c1-24-30(22-43)37-23-35(2,47)36(48,51-24)31(20-25-7-5-4-6-8-25)40-34(46)29(19-26-9-11-27(49-3)12-10-26)39-33(45)28(13-16-42)38-32(44)21-41-14-17-50-18-15-41/h9-12,22,24-25,28-31,37,42,47-48H,4-8,13-21,23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t24-,28+,29+,30-,31+,35-,36+/m1/s1
別名:epoxyketone inhibitor 42
定義日:2024-06-24
最終更新日:2024-09-27
公開日:2024-07-10
識別子（ID）:(2~{S})-~{N}-[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide
A1IMX
A1IMX
表記:4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid
組成式:C24 H26 N6 O4
SMILES:NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34)C(O)=O)nn2)c1
InChi:InChI=1S/C24H26N6O4/c25-14-16-4-1-5-18(12-16)33-10-3-9-30-15-17(28-29-30)8-11-34-22-13-21(24(31)32)27-23-19(22)6-2-7-20(23)26/h1-2,4-7,12-13,15H,3,8-11,14,25-26H2,(H,31,32)
定義日:2024-08-28
最終更新日:2024-09-27
公開日:2024-09-04
識別子（ID）:4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-2-carboxylic acid
HE0
HE0
表記:(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:C17 H28 N4 O7 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN
InChi:InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1
別名:Penicillin analog, bound/open form
定義日:2012-02-28
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
HKI
HKI
表記:N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
組成式:C30 H31 Cl N6 O3
SMILES:O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C
InChi:InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
別名:Neratinib (HKI-272), bound form
定義日:2012-12-14
最終更新日:2024-09-27
公開日:2013-01-11
識別子（ID）:N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
HKW
HKW
表記:6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide
組成式:C42 H55 N6 O5
SMILES:CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCCC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4)c6ccccc6C3(C)C
InChi:InChI=1S/C42H54N6O5/c1-41(2)30-16-11-13-18-32(30)46(5)36(41)20-8-6-9-21-37-42(3,4)31-17-12-14-19-33(31)48(37)23-15-7-10-22-38(51)43-25-28-26-47(45-44-28)27-29-34(49)24-35(50)40(53)39(29)52/h6,8-9,11-14,16-21,26,29,34-35,39-40,49-50,52-53H,7,10,15,22-25,27H2,1-5H3/p+1/t29-,34-,35-,39+,40+/m0/s1
定義日:2018-12-13
最終更新日:2024-09-27
公開日:2019-03-27
識別子（ID）:6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide

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件を2024-10-09に公開中

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