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17K
17K
表記:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
組成式:C22 H22 N2 O7 S
SMILES:O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3
InChi:InChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1
別名:penam sulfone SA1-204, open form
定義日:2012-10-26
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine
17O
17O
表記:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
組成式:C12 H11 N3 O3 S2
SMILES:O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
InChi:InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
定義日:2012-10-26
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
MWN
MWN
表記:methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
組成式:C10 H8 Br N O4
SMILES:O=C(OC)c1cc(Br)cc2c1NC(=O)C2O
InChi:InChI=1S/C10H8BrNO4/c1-16-10(15)6-3-4(11)2-5-7(6)12-9(14)8(5)13/h2-3,8,13H,1H3,(H,12,14)/t8-/m1/s1
定義日:2023-08-16
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
MWU
MWU
表記:~{N}-pyridin-2-ylprop-2-enamide
組成式:C8 H8 N2 O
SMILES:C=CC(=O)Nc1ccccn1
InChi:InChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11)
定義日:2023-01-05
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:~{N}-pyridin-2-ylprop-2-enamide
17Z
17Z
表記:2-methylnaphthalene-1,4-diol
組成式:C11 H10 O2
SMILES:Oc2c1ccccc1c(O)c(c2)C
InChi:InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
別名:Menadione, bound form
定義日:2012-10-31
最終更新日:2024-09-27
公開日:2013-03-06
識別子（ID）:2-methylnaphthalene-1,4-diol
MX1
MX1
表記:(2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID
組成式:C18 H18 N2 O10
SMILES:O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(C(=C)CO2)C(=O)O
InChi:InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1
別名:MOXALACTAM (HYDROLYZED)
定義日:2005-09-06
最終更新日:2024-09-27
識別子（ID）:(2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
MX3
MX3
表記:(1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID
組成式:C14 H19 N3 O4
SMILES:O=C(O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C
InChi:InChI=1S/C14H19N3O4/c1-16(9-11-5-3-2-4-6-11)12(18)7-8-13(19)17(15)10-14(20)21/h2-6H,7-10,15H2,1H3,(H,20,21)
別名:AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
定義日:2005-09-29
最終更新日:2024-09-27
識別子（ID）:(1-{4-[benzyl(methyl)amino]-4-oxobutanoyl}hydrazino)acetic acid
MX4
MX4
表記:{1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
組成式:C13 H16 N2 O5
SMILES:O=C(O)CN(N)C(=O)CCC(=O)OCc1ccccc1
InChi:InChI=1S/C13H16N2O5/c14-15(8-12(17)18)11(16)6-7-13(19)20-9-10-4-2-1-3-5-10/h1-5H,6-9,14H2,(H,17,18)
定義日:2005-09-29
最終更新日:2024-09-27
識別子（ID）:{1-[4-(benzyloxy)-4-oxobutanoyl]hydrazino}acetic acid
MX5
MX5
表記:{1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
組成式:C15 H19 N3 O4
SMILES:O=C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2
InChi:InChI=1S/C15H19N3O4/c16-18(10-15(21)22)14(20)8-7-13(19)17-9-3-5-11-4-1-2-6-12(11)17/h1-2,4,6H,3,5,7-10,16H2,(H,21,22)
別名:{N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID
定義日:2005-10-02
最終更新日:2024-09-27
識別子（ID）:{1-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]hydrazino}acetic acid
MX9
MX9
表記:(3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
組成式:C17 H15 N O4
SMILES:Cc1cccc(c1)COC(=O)c1cccc2c1NC(=O)C2O
InChi:InChI=1S/C17H15NO4/c1-10-4-2-5-11(8-10)9-22-17(21)13-7-3-6-12-14(13)18-16(20)15(12)19/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m1/s1
定義日:2023-08-16
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:(3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
18A
18A
表記:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
組成式:C19 H21 N O2
SMILES:O=C(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+
別名:(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
定義日:2012-11-01
最終更新日:2024-09-27
公開日:2013-12-04
識別子（ID）:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
MXC
MXC
表記:(2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid
組成式:C16 H18 N4 O8 S
SMILES:O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1cc(ccn12)C(=O)N)C=O)N
InChi:InChI=1S/C16H18N4O8S/c1-16(29(26)27,7-28-15(18)25)11(14(23)24)19-13-9(6-21)5-10-4-8(12(17)22)2-3-20(10)13/h2-6,11,19H,7H2,1H3,(H2,17,22)(H2,18,25)(H,23,24)(H,26,27)/t11-,16-/m0/s1
定義日:2009-01-28
最終更新日:2024-09-27
識別子（ID）:(3R)-N-(7-carbamoyl-2-formylindolizin-3-yl)-4-(carbamoyloxy)-3-sulfino-D-valine
MXF
MXF
表記:(2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid
組成式:C17 H22 N4 O7 S
SMILES:O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)NCCN
InChi:InChI=1S/C17H22N4O7S/c1-17(29(26)27,10-28-16(25)19-6-5-18)13(15(23)24)20-14-11(9-22)8-12-4-2-3-7-21(12)14/h2-4,7-9,13,20H,5-6,10,18H2,1H3,(H,19,25)(H,23,24)(H,26,27)/t13-,17-/m0/s1
別名:penam sulfone SA3-53, open form
定義日:2009-01-28
最終更新日:2024-09-27
識別子（ID）:(3R)-4-{[(2-aminoethyl)carbamoyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine
MXR
MXR
表記:(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:C17 H27 N3 O5 S
SMILES:O=C(O)C2=NC(C(C2SC1CC(C(=O)N(C)C)NC1)C)C(C=O)C(O)C
InChi:InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12-,13-,15+/m1/s1
別名:meropenem bound form (tautomerism)
定義日:2012-10-02
最終更新日:2024-09-27
公開日:2013-06-19
識別子（ID）:(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
MXT
MXT
表記:1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE
組成式:C13 H22 N2 O3
SMILES:O=C1N(C(=O)CC1)C2CC(N(O)C(C)(C)C2)(C)C
InChi:InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
定義日:2007-08-21
最終更新日:2024-09-27
識別子（ID）:1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
MXU
MXU
表記:~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C24 H35 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O
InChi:InChI=1S/C24H35N5O7/c1-24(2,3)36-23(35)28-15-5-4-10-29(22(15)34)17(11-13-6-7-13)21(33)27-16(18(30)19(25)31)12-14-8-9-26-20(14)32/h4-5,10,13-14,16-18,30H,6-9,11-12H2,1-3H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,35)/t14-,16-,17-,18+/m0/s1
定義日:2022-08-09
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
18W
18W
表記:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
組成式:C20 H22 N2 O9
SMILES:O=C2C(=C(C(=Cc1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
定義日:2012-11-08
最終更新日:2024-09-27
公開日:2013-02-22
識別子（ID）:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
MY0
MY0
表記:(2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobutanoic acid
組成式:C6 H10 N2 O6
SMILES:O=C(N(N)CC(=O)O)CC(O)C(=O)O
InChi:InChI=1S/C6H10N2O6/c7-8(2-5(11)12)4(10)1-3(9)6(13)14/h3,9H,1-2,7H2,(H,11,12)(H,13,14)/t3-/m0/s1
定義日:2010-11-08
最終更新日:2024-09-27
識別子（ID）:(2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobutanoic acid
MY1
MY1
表記:[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID
組成式:C20 H23 N3 O5
SMILES:O=C(O)CN(N)C(=O)CC(O)C(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
定義日:2006-01-27
最終更新日:2024-09-27
識別子（ID）:{1-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid
MY2
MY2
表記:{1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
組成式:C13 H16 N2 O6
SMILES:O=C(O)CN(N)C(=O)CC(O)C(=O)OCc1ccccc1
InChi:InChI=1S/C13H16N2O6/c14-15(7-12(18)19)11(17)6-10(16)13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8,14H2,(H,18,19)/t10-/m0/s1
定義日:2006-05-22
最終更新日:2024-09-27
識別子（ID）:{1-[(3S)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid
MY3
MY3
表記:[N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACETIC ACID
組成式:C13 H17 N3 O5
SMILES:O=C(O)CN(N)C(=O)CC(O)C(=O)NCc1ccccc1
InChi:InChI=1S/C13H17N3O5/c14-16(8-12(19)20)11(18)6-10(17)13(21)15-7-9-4-2-1-3-5-9/h1-5,10,17H,6-8,14H2,(H,15,21)(H,19,20)/t10-/m0/s1
定義日:2006-05-22
最終更新日:2024-09-27
識別子（ID）:{1-[(3S)-4-(benzylamino)-3-hydroxy-4-oxobutanoyl]hydrazinyl}acetic acid
30F
30F
表記:(2Z)-2-amino-3-selanylprop-2-enoic acid
組成式:C3 H5 N O2 Se
SMILES:O=C(O)/C(N)=C/[SeH]
InChi:InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1-
定義日:2014-05-06
最終更新日:2024-09-27
公開日:2015-03-04
識別子（ID）:(2Z)-2-amino-3-selanylprop-2-enoic acid
MY5
MY5
表記:{1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]AMINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
組成式:C16 H22 N4 O6
SMILES:O=C(O)CN(N)C(=O)CC(O)C(=O)NC(C(=O)NCc1ccccc1)C
InChi:InChI=1S/C16H22N4O6/c1-10(15(25)18-8-11-5-3-2-4-6-11)19-16(26)12(21)7-13(22)20(17)9-14(23)24/h2-6,10,12,21H,7-9,17H2,1H3,(H,18,25)(H,19,26)(H,23,24)/t10-,12-/m0/s1
定義日:2006-05-22
最終更新日:2024-09-27
識別子（ID）:{1-[(3S)-4-{[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino}-3-hydroxy-4-oxobutanoyl]hydrazinyl}acetic acid
MYA
MYA
表記:TETRADECANOYL-COA
組成式:C35 H62 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC
InChi:InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
別名:MYRISTOYL-COA
定義日:2001-04-23
最終更新日:2024-09-27
識別子（ID）:S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name)
MYE
MYE
表記:N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
組成式:C20 H29 Br N2 O4
SMILES:Brc1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C
InChi:InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
定義日:2004-03-12
最終更新日:2024-09-27
識別子（ID）:N~2~-{[(4-bromobenzyl)oxy]carbonyl}-N-[(1S)-1-formylpentyl]-L-leucinamide

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件を2024-10-09に公開中

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