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J00
J00
表記:2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
組成式:C10 H9 B O4
SMILES:OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1
別名:(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
定義日:2021-03-08
最終更新日:2024-09-27
公開日:2021-08-04
識別子（ID）:2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
J02
J02
表記:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 N5 O6 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
定義日:2019-01-08
最終更新日:2024-09-27
公開日:2020-04-08
識別子（ID）:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
J05
J05
表記:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 Br N4 O4 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)
定義日:2019-01-08
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
J0B
J0B
表記:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
J0E
J0E
表記:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2019-01-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
JFF
JFF
表記:(2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
組成式:C19 H26 Cl N5 O6 S
SMILES:NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl
InChi:InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
定義日:2022-08-10
最終更新日:2024-09-27
公開日:2023-11-15
識別子（ID）:(2~{R})-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
JFS
JFS
表記:[4-(1H-benzimidazol-1-yl)phenyl]methanol
組成式:C14 H12 N2 O
SMILES:c1(ccc(CO)cc1)n3c2ccccc2nc3
InChi:InChI=1S/C14H12N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-8,10,17H,9H2
定義日:2018-09-10
最終更新日:2024-09-27
公開日:2018-10-10
識別子（ID）:[4-(1H-benzimidazol-1-yl)phenyl]methanol
JG2
JG2
表記:7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
組成式:C20 H23 N3 O3
SMILES:n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2
別名:7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
定義日:2011-11-02
最終更新日:2024-09-27
識別子（ID）:7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
JG3
JG3
表記:1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
組成式:C15 H22 N2 O3
SMILES:O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2
InChi:InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1
定義日:2010-09-13
最終更新日:2024-09-27
識別子（ID）:1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
JG7
JG7
表記:(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H33 Cl F3 N5 O4 S
SMILES:FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
InChi:InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
定義日:2013-06-07
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
JGC
JGC
表記:Flavin mononucleotide (semi-quinone intermediate)
組成式:C17 H23 N4 O9 P
SMILES:Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
InChi:InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1
別名:[(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
定義日:2022-04-27
最終更新日:2024-09-27
公開日:2023-05-24
識別子（ID）:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
JGO
JGO
表記:meso-2,6-diaminopimelic acid NH2
組成式:C7 H15 N3 O3
SMILES:N[CH](CCC[CH](N)C(O)=O)C(N)=O
InChi:InChI=1S/C7H15N3O3/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H2,10,11)(H,12,13)/t4-,5+/m1/s1
別名:(2S,6R)-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
定義日:2023-08-07
最終更新日:2024-09-27
公開日:2024-08-07
識別子（ID）:(2~{S},6~{R})-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
004
004
表記:(2S)-amino(phenyl)ethanoic acid
組成式:C8 H9 N O2
SMILES:O=C(O)C(N)c1ccccc1
InChi:InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
別名:L-Phenylglycine
定義日:2010-04-27
最終更新日:2024-09-27
識別子（ID）:(2S)-amino(phenyl)ethanoic acid
005
005
表記:(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
組成式:C10 H13 N O3
SMILES:O=C(O)C(O)C(N)Cc1ccccc1
InChi:InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9-/m0/s1
定義日:2010-04-27
最終更新日:2024-09-27
識別子（ID）:(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
00C
00C
表記:3-sulfo-D-alanine
組成式:C3 H7 N O5 S
SMILES:O=C(O)C(N)CS(=O)(=O)O
InChi:InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
別名:D-Cysteine sulfinic acid
定義日:2008-12-24
最終更新日:2024-09-27
識別子（ID）:3-sulfo-D-alanine
00E
00E
表記:morpholin-4-ylacetic acid
組成式:C6 H11 N O3
SMILES:O=C(O)CN1CCOCC1
InChi:InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
定義日:2010-04-27
最終更新日:2024-09-27
識別子（ID）:morpholin-4-ylacetic acid
JH1
JH1
表記:1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
組成式:C13 H14 F N3 O
SMILES:c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O
InChi:InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
定義日:2018-09-10
最終更新日:2024-09-27
公開日:2018-10-10
識別子（ID）:1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
00I
00I
表記:N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine
組成式:C30 H35 N5 O6 S
SMILES:O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4ccc(C(=[N@H])N)cc4
InChi:InChI=1S/C30H35N5O6S/c31-28(32)22-10-8-20(9-11-22)18-26(30(39)35-16-4-1-5-17-35)33-29(38)25(14-15-27(36)37)34-42(40,41)24-13-12-21-6-2-3-7-23(21)19-24/h2-3,6-13,19,25-26,34H,1,4-5,14-18H2,(H3,31,32)(H,33,38)(H,36,37)/t25-,26+/m0/s1
定義日:2010-10-19
最終更新日:2024-09-27
識別子（ID）:N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine
00K
00K
表記:(1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
組成式:C28 H44 N6 O4
SMILES:O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN
InChi:InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1
別名:MOL-106
定義日:2010-10-27
最終更新日:2024-09-27
識別子（ID）:(1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
00L
00L
表記:(1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
組成式:C30 H42 N8 O4
SMILES:O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N
InChi:InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1
別名:MOL-126
定義日:2010-10-28
最終更新日:2024-09-27
識別子（ID）:(1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
00M
00M
表記:(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
組成式:C10 H13 N O3
SMILES:O=C(O)C(O)C(N)Cc1ccccc1
InChi:InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1
定義日:2010-07-16
最終更新日:2024-09-27
識別子（ID）:(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
00N
00N
表記:(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide
組成式:C24 H34 N8 O3 S
SMILES:O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4
InChi:InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1
別名:MOL-127
定義日:2010-10-28
最終更新日:2024-09-27
識別子（ID）:(1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
00Q
00Q
表記:D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
組成式:C27 H35 N7 O3 S
SMILES:O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
InChi:InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
別名:RWJ-30353
定義日:2010-10-28
最終更新日:2024-09-27
識別子（ID）:D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide
00S
00S
表記:4-(aminomethyl)benzenecarboximidamide
組成式:C8 H11 N3
SMILES:[N@H]=C(c1ccc(cc1)CN)N
InChi:InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
定義日:2010-11-12
最終更新日:2024-09-27
識別子（ID）:4-(aminomethyl)benzenecarboximidamide
JHH
JHH
表記:Cyclostreptin
組成式:C24 H34 O5
SMILES:C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[CH]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC[CH](OC5=O)[CH]6C
InChi:InChI=1S/C24H34O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-22,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,19-,20+,21-,22-,24+/m1/s1
定義日:2019-02-26
最終更新日:2024-09-27
公開日:2019-04-03

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