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3U8
3U8
表記:4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
組成式:C16 H17 Cl N2 O4
SMILES:O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
InChi:InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
定義日:2014-10-30
最終更新日:2024-09-27
公開日:2015-05-20
識別子（ID）:4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
3UB
3UB
表記:propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
組成式:C13 H20 N O5 P
SMILES:O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C
InChi:InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
定義日:2011-10-31
最終更新日:2024-09-27
識別子（ID）:propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
ISG
ISG
表記:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
組成式:C24 H33 N3 O5
SMILES:CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
InChi:InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
ISM
ISM
表記:5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID
組成式:C10 H11 N O4
SMILES:O=C(O)c1cc(N)ccc1CC(=O)OC
InChi:InChI=1S/C10H11NO4/c1-15-9(12)4-6-2-3-7(11)5-8(6)10(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)
定義日:2010-08-24
最終更新日:2024-09-27
識別子（ID）:5-amino-2-(2-methoxy-2-oxoethyl)benzoic acid
ISN
ISN
表記:ISATIN
組成式:C8 H5 N O2
SMILES:O=C2c1ccccc1NC2=O
InChi:InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
定義日:2003-07-08
最終更新日:2024-09-27
識別子（ID）:1H-indole-2,3-dione
3UM
3UM
表記:(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
組成式:C20 H30 O4
SMILES:O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
InChi:InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1
定義日:2014-11-05
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
ISP
ISP
表記:PHOSPHORYLISOPROPANE
組成式:C3 H9 O4 P
SMILES:O=P(O)(O)OC(C)C
InChi:InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1-methylethyl dihydrogen phosphate
ISS
ISS
表記:(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
組成式:C7 H11 N O3
SMILES:O=C(CN/C=C/C=O)CCO
InChi:InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
定義日:2007-10-24
最終更新日:2024-09-27
識別子（ID）:(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
ISW
ISW
表記:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
組成式:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC3=C(C4=Cc1n6c(c(c1C=C)C)CC2N5=C(C(=C2C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
InChi:InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
別名:Isoporphyrin containing Fe
定義日:2011-06-02
最終更新日:2024-09-27
公開日:2013-09-04
識別子（ID）:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
IT3
IT3
表記:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20+/m1/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
3V2
3V2
表記:[(1R)-1-aminopropyl]phosphonic acid
組成式:C3 H10 N O3 P
SMILES:O=P(O)(O)C(N)CC
InChi:InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
定義日:2014-11-09
最終更新日:2024-09-27
公開日:2015-02-11
識別子（ID）:[(1R)-1-aminopropyl]phosphonic acid
3V3
3V3
表記:1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
組成式:C11 H23 N O6
SMILES:O=C(O)CCOCCOCCOCCOCCN
InChi:InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
定義日:2014-11-09
最終更新日:2024-09-27
公開日:2015-02-11
識別子（ID）:1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
3V5
3V5
表記:(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
組成式:C11 H19 N3 O4 S
SMILES:O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
InChi:InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1
別名:olivanic acid analog, open from
定義日:2014-11-05
最終更新日:2024-09-27
公開日:2015-07-29
識別子（ID）:(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
3V7
3V7
表記:3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
組成式:C6 H11 N3 O2
SMILES:OCCCn1nnc(c1)CO
InChi:InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2
定義日:2014-11-11
最終更新日:2024-09-27
公開日:2015-03-04
識別子（ID）:3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
3V8
3V8
表記:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
組成式:C10 H14 N4 O4
SMILES:O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
InChi:InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1
定義日:2014-11-12
最終更新日:2024-09-27
公開日:2015-03-04
識別子（ID）:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
ITG
ITG
表記:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
組成式:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
3VF
3VF
表記:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
組成式:C24 H20 Cl2 N4 O3
SMILES:N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
InChi:InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
定義日:2014-11-13
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
3VJ
3VJ
表記:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
組成式:C22 H23 Cl2 N3 O4
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChi:InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
3VK
3VK
表記:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
組成式:C22 H34 Cl2 N4 O5 S
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC
InChi:InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
ITN
ITN
表記:2-methylidenebutanedioic acid
組成式:C5 H6 O4
SMILES:OC(=O)CC(=C)C(O)=O
InChi:InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
定義日:2016-07-12
最終更新日:2024-09-27
公開日:2016-07-27
識別子（ID）:2-methylidenebutanedioic acid
3VT
3VT
表記:[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
組成式:C15 H15 B N2 O5
SMILES:O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
InChi:InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
定義日:2014-11-19
最終更新日:2024-09-27
公開日:2015-08-05
識別子（ID）:[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
3VU
3VU
表記:{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
組成式:C13 H14 B N3 O5 S
SMILES:O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C
InChi:InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1
定義日:2014-11-19
最終更新日:2024-09-27
公開日:2015-08-05
識別子（ID）:{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
ITX
ITX
表記:(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C25 H37 N3 O9 S
SMILES:COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24+/m0/s1
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2022-02-09
識別子（ID）:(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ITZ
ITZ
表記:2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
組成式:C9 H14 N2 O2 S
SMILES:NC(c1nc(C(=O)O)cs1)C(CC)C
InChi:InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
定義日:2019-12-04
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
IU
IU
表記:5-IODOURIDINE-5'-MONOPHOSPHATE
組成式:C9 H12 I N2 O9 P
SMILES:IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
定義日:2005-05-31
最終更新日:2024-09-27
識別子（ID）:5-iodouridine 5'-(dihydrogen phosphate)

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