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05O
05O
表記:(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
組成式:C10 H10 F3 N O3
SMILES:FC(F)(F)Oc1ccc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
定義日:2021-06-02
最終更新日:2024-09-27
公開日:2021-09-29
識別子（ID）:O-(trifluoromethyl)-L-tyrosine
K35
K35
表記:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
組成式:C12 H23 N O6
SMILES:CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
定義日:2017-03-07
最終更新日:2024-09-27
公開日:2017-10-04
識別子（ID）:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
K36
K36
表記:(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C21 H31 N3 O8 S
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
InChi:InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
別名:GC376
定義日:2011-11-22
最終更新日:2024-09-27
公開日:2012-08-31
識別子（ID）:(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
05W
05W
表記:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
組成式:C9 H21 N O2
SMILES:CC(C)C[CH](N)[CH](O)[CH](C)CO
InChi:InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
定義日:2012-12-10
最終更新日:2024-09-27
公開日:2014-02-12
識別子（ID）:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
05Y
05Y
表記:~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide
組成式:C17 H18 N4 O
SMILES:CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3
InChi:InChI=1S/C17H18N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h3-9,11H,2,10,12H2,1H3,(H,19,20,22)
定義日:2021-06-03
最終更新日:2024-09-27
公開日:2022-04-06
識別子（ID）:~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide
060
060
表記:S-methyl-D-cysteine
組成式:C4 H9 N O2 S
SMILES:O=C(O)C(N)CSC
InChi:InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
定義日:2013-01-25
最終更新日:2024-09-27
公開日:2013-03-20
識別子（ID）:S-methyl-D-cysteine
06D
06D
表記:1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
組成式:C14 H19 N O2
SMILES:CCC(=O)N1CCC[CH]1c2ccc(OC)cc2
InChi:InChI=1S/C14H19NO2/c1-3-14(16)15-10-4-5-13(15)11-6-8-12(17-2)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
定義日:2021-06-03
最終更新日:2024-09-27
公開日:2022-04-06
識別子（ID）:1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
06E
06E
表記:6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
組成式:C16 H17 Br N4 O3 S
SMILES:OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1
InChi:InChI=1S/C16H17BrN4O3S/c17-9-6-10-13(19-7-9)14-15(25-10)16(24)21-11(20-14)8-18-5-3-1-2-4-12(22)23/h6-7,18H,1-5,8H2,(H,22,23)(H,20,21,24)
定義日:2021-05-28
最終更新日:2024-09-27
公開日:2021-08-04
識別子（ID）:6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
06Q
06Q
表記:N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C34 H35 F N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26-,27-,30-/m0/s1
定義日:2022-09-29
最終更新日:2024-09-27
公開日:2023-06-07
識別子（ID）:~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
K46
K46
表記:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
組成式:C19 H20 F3 N3 O
SMILES:CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
定義日:2023-08-11
最終更新日:2024-09-27
公開日:2023-10-04
識別子（ID）:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
074
074
表記:[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE
組成式:C18 H31 N3 O6
SMILES:O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
InChi:InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
別名:CA-074
定義日:1999-07-12
最終更新日:2024-09-27
識別子（ID）:N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline
07E
07E
表記:(3S)-3-hydroxybutyl beta-D-xylopyranoside
組成式:C9 H18 O6
SMILES:O(CCC(O)C)C1OCC(O)C(O)C1O
InChi:InChI=1S/C9H18O6/c1-5(10)2-3-14-9-8(13)7(12)6(11)4-15-9/h5-13H,2-4H2,1H3/t5-,6+,7-,8+,9+/m0/s1
別名:(3S)-3-hydroxybutyl beta-D-xyloside
定義日:2011-09-23
最終更新日:2024-09-27
公開日:2017-07-12
識別子（ID）:(3S)-3-hydroxybutyl beta-D-xylopyranoside
07O
07O
表記:S-[(2S)-2-phenylpropanoyl]-L-cysteine
組成式:C12 H15 N O3 S
SMILES:O=C(O)C(N)CSC(=O)C(c1ccccc1)C
InChi:InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1
定義日:2011-09-30
最終更新日:2024-09-27
識別子（ID）:S-[(2S)-2-phenylpropanoyl]-L-cysteine
K5H
K5H
表記:(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
組成式:C6 H10 F3 N O4 S
SMILES:N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O
InChi:InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1
定義日:2019-04-26
最終更新日:2024-09-27
公開日:2019-07-31
識別子（ID）:(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
08M
08M
表記:N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
組成式:C10 H14 N4 O3
SMILES:O=C(NCCCC(C(=O)O)N)c1nccnc1
InChi:InChI=1S/C10H14N4O3/c11-7(10(16)17)2-1-3-14-9(15)8-6-12-4-5-13-8/h4-7H,1-3,11H2,(H,14,15)(H,16,17)/t7-/m0/s1
定義日:2011-10-13
最終更新日:2024-09-27
識別子（ID）:N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
08Q
08Q
表記:5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
組成式:C12 H20 N3 O7 P S
SMILES:O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10-/m0/s1
定義日:2011-10-15
最終更新日:2024-09-27
識別子（ID）:5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
K76
K76
表記:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
組成式:C16 H10 F8 N4 O
SMILES:O=C(C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
InChi:InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
定義日:2014-11-07
最終更新日:2024-09-27
公開日:2015-07-15
識別子（ID）:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
0A0
0A0
表記:2-methyl-L-aspartic acid
組成式:C5 H9 N O4
SMILES:O=C(O)CC(N)(C(=O)O)C
InChi:InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
定義日:2007-11-09
最終更新日:2024-09-27
識別子（ID）:2-methyl-L-aspartic acid
0A1
0A1
表記:O-methyl-L-tyrosine
組成式:C10 H13 N O3
SMILES:O=C(O)C(N)Cc1ccc(OC)cc1
InChi:InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
定義日:2007-11-09
最終更新日:2024-09-27
識別子（ID）:O-methyl-L-tyrosine
K7I
K7I
表記:L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
組成式:C16 H25 N3 O3
SMILES:O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C
InChi:InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
別名:ALA-ALA-PHE-CHLOROMETHYL KETONE
定義日:2007-11-12
最終更新日:2024-09-27
識別子（ID）:L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
K7J
K7J
表記:N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
組成式:C25 H35 Cl N4 O7
SMILES:O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
InChi:InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1
別名:SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
定義日:2007-11-12
最終更新日:2024-09-27
識別子（ID）:N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
0A8
0A8
表記:S-[(2-chloroethyl)carbamoyl]-L-cysteine
組成式:C6 H11 Cl N2 O3 S
SMILES:O=C(O)C(N)CSC(=O)NCCCl
InChi:InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m0/s1
定義日:2007-11-09
最終更新日:2024-09-27
識別子（ID）:S-[(2-chloroethyl)carbamoyl]-L-cysteine
0A9
0A9
表記:methyl L-phenylalaninate
組成式:C10 H13 N O2
SMILES:O=C(OC)C(N)Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
定義日:2007-11-09
最終更新日:2024-09-27
識別子（ID）:methyl L-phenylalaninate
0AD
0AD
表記:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
組成式:C13 H20 N5 O7 P
SMILES:O=C1c2ncn(c2N=C(NCCC)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C13H20N5O7P/c1-2-3-14-13-16-11-10(12(20)17-13)15-6-18(11)9-4-7(19)8(25-9)5-24-26(21,22)23/h6-9,19H,2-5H2,1H3,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1
定義日:2007-11-10
最終更新日:2024-09-27
識別子（ID）:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
0AF
0AF
表記:7-hydroxy-L-tryptophan
組成式:C11 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1cccc(O)c1nc2
InChi:InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1
定義日:2007-11-11
最終更新日:2024-09-27
識別子（ID）:7-hydroxy-L-tryptophan

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