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4PQ
4PQ
表記:5-hydroxy-L-tryptophan
組成式:C11 H12 N2 O3
SMILES:NC(C(=O)O)Cc1cnc2ccc(cc12)O
InChi:InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
別名:Oxitriptan
定義日:2015-05-01
最終更新日:2024-09-27
公開日:2017-01-11
識別子（ID）:5-hydroxy-L-tryptophan
4PR
4PR
表記:(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
組成式:C28 H41 N5 O6
SMILES:O=C(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(O)C(=O)NC(c2ccccc2)C)CCCC)C3
InChi:InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1
定義日:2005-11-08
最終更新日:2024-09-27
識別子（ID）:(3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate
M3L
M3L
表記:N-TRIMETHYLLYSINE
組成式:C9 H21 N2 O2
SMILES:O=C(O)C(N)CCCC[N+](C)(C)C
InChi:InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium
4QB
4QB
表記:3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
組成式:C27 H31 N5 O5
SMILES:O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2
InChi:InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1
定義日:2004-01-09
最終更新日:2024-09-27
識別子（ID）:(3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid
M3V
M3V
表記:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C16 H16 N4 O4
SMILES:NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C
InChi:InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1
定義日:2019-03-21
最終更新日:2024-09-27
公開日:2020-08-05
識別子（ID）:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
M40
M40
表記:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H35 N3 O8 S
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3
InChi:InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1
定義日:2014-12-18
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
4QK
4QK
表記:6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
組成式:C10 H19 N5 O2
SMILES:NC(CCCCn1cc(CCN)nn1)C(O)=O
InChi:InChI=1S/C10H19N5O2/c11-5-4-8-7-15(14-13-8)6-2-1-3-9(12)10(16)17/h7,9H,1-6,11-12H2,(H,16,17)/t9-/m0/s1
定義日:2016-07-19
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
4R8
4R8
表記:(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
組成式:C22 H32 O3
SMILES:O=C(C/C=C/CCC=C/CC=C/CC=C/CC=C/CC)CCC(=O)O
InChi:InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,17-16+
別名:4-OXODOCOSAHEXAENOIC ACID
定義日:2008-06-02
最終更新日:2024-09-27
識別子（ID）:(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
M4Y
M4Y
表記:parthenolide
組成式:C15 H20 O3
SMILES:C1(=C)C(=O)OC2C3C(C)(CCC=C(C)CCC12)O3
InChi:InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
別名:(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one
定義日:2019-03-25
最終更新日:2024-09-27
公開日:2019-06-26
識別子（ID）:(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
M5X
M5X
表記:(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
組成式:C8 H8 N2 O4 S
SMILES:NS(=O)(=O)c1cc2c(cc1)NC(=O)C2O
InChi:InChI=1S/C8H8N2O4S/c9-15(13,14)4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)(H2,9,13,14)/t7-/m0/s1
定義日:2023-08-15
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
4SO
4SO
表記:4-sulfamoylbenzoic acid
組成式:C7 H7 N O4 S
SMILES:O=S(=O)(N)c1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
定義日:2011-03-22
最終更新日:2024-09-27
識別子（ID）:4-sulfamoylbenzoic acid
M66
M66
表記:(1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C40 H58 N6 O6
SMILES:CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C
InChi:InChI=1S/C40H58N6O6/c1-8-14-28(34(48)36(50)41-18-9-2)42-35(49)33-31-27(40(31,6)7)22-46(33)37(51)32(26-20-24-15-10-11-16-25(24)21-26)44-38(52)43-29(39(3,4)5)23-45-19-13-12-17-30(45)47/h9-11,15-16,26-29,31-33H,2,8,12-14,17-23H2,1,3-7H3,(H,41,50)(H,42,49)(H2,43,44,52)/t27-,28-,29+,31-,32-,33-/m0/s1
定義日:2010-01-04
最終更新日:2024-09-27
識別子（ID）:(1R,2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]ethanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
M6L
M6L
表記:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
組成式:C26 H36 N4 O5
SMILES:CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
InChi:InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
定義日:2022-07-25
最終更新日:2024-09-27
公開日:2023-08-02
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
M79
M79
表記:2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
組成式:C18 H26 Cl N3 O2
SMILES:CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C18H26ClN3O2/c1-18(2,21-15-6-4-3-5-7-15)17(24)22-10-8-14(9-11-22)13-20-16(23)12-19/h3-7,14,21H,8-13H2,1-2H3,(H,20,23)
定義日:2022-07-25
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
M8M
M8M
表記:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
組成式:C14 H23 N7 O4
SMILES:n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
InChi:InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
定義日:2008-07-31
最終更新日:2024-09-27
識別子（ID）:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
4V0
4V0
表記:3-(3H-azepin-5-yl)-L-alanine
組成式:C9 H12 N2 O2
SMILES:NC(C(=O)O)CC1=CCC=NC=C1
InChi:InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1
定義日:2015-06-03
最終更新日:2024-09-27
公開日:2016-07-13
識別子（ID）:3-(3H-azepin-5-yl)-L-alanine
M9E
M9E
表記:2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
組成式:C14 H22 N4 O2
SMILES:CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1
InChi:InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-3-5-12(6-4-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
定義日:2019-10-08
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
M9H
M9H
表記:2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
組成式:C14 H22 N4 O2
SMILES:CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
InChi:InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
定義日:2019-10-08
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
M9P
M9P
表記:amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
組成式:C7 H16 F3 N4 O
SMILES:FC(F)(F)C(O)C(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1
定義日:2013-09-18
最終更新日:2024-09-27
公開日:2014-07-08
識別子（ID）:amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
M9W
M9W
表記:Enmetazobactam derived trans-enamine adduct
組成式:C11 H17 N4 O6 S
SMILES:C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
InChi:InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
別名:(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
定義日:2019-10-10
最終更新日:2024-09-27
公開日:2020-11-18
識別子（ID）:(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid
4W8
4W8
表記:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C32 H35 N5 O5 S
SMILES:COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1
定義日:2021-07-15
最終更新日:2024-09-27
公開日:2021-11-10
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
M9X
M9X
表記:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C27 H39 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)NC4CC4)C1=O
InChi:InChI=1S/C27H39N5O7/c1-27(2,3)39-26(38)31-18-5-4-12-32(25(18)37)20(13-15-6-7-15)23(35)30-19(14-16-10-11-28-22(16)34)21(33)24(36)29-17-8-9-17/h4-5,12,15-17,19-21,33H,6-11,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,38)/t16-,19-,20-,21+/m0/s1
別名:tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
定義日:2022-07-27
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
MA
MA
表記:METHYL L-ALANINATE
組成式:C4 H9 N O2
SMILES:O=C(OC)C(N)C
InChi:InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1
定義日:2008-07-10
最終更新日:2024-09-27
識別子（ID）:methyl L-alaninate
4WI
4WI
表記:(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C23 H34 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9+/t11-,12-,13-,14-,15-,16+/m0/s1
別名:PF-07321332, bound form
定義日:2021-07-15
最終更新日:2024-09-27
公開日:2021-11-10
識別子（ID）:(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
MAA
MAA
表記:N-methyl-L-alanine
組成式:C4 H9 N O2
SMILES:O=C(O)C(NC)C
InChi:InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-alanine

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件を2025-07-09に公開中

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