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0M6
0M6
表記:N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
組成式:C17 H27 N3 O3 S
SMILES:S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C
InChi:InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1
別名:SNJ-1715, bound form
定義日:2012-02-28
最終更新日:2024-09-27
識別子（ID）:N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
I1Z
I1Z
表記:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C26 H44 N6 O4
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C26H44N6O4/c1-24(2,3)19(30-23(36)31-25(4,5)6)22(35)32-13-16-17(26(16,7)8)18(32)21(34)29-15(12-27)11-14-9-10-28-20(14)33/h12,14-19,27H,9-11,13H2,1-8H3,(H,28,33)(H,29,34)(H2,30,31,36)/b27-12-/t14-,15-,16-,17-,18-,19+/m0/s1
定義日:2022-01-06
最終更新日:2024-09-27
公開日:2022-03-02
識別子（ID）:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
I22
I22
表記:D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE
組成式:C7 H15 O10 P
SMILES:O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O
InChi:InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
別名:7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE
定義日:2006-09-11
最終更新日:2024-09-27
識別子（ID）:7-O-phosphono-D-altro-hept-2-ulose
0MG
0MG
表記:amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
組成式:C7 H15 N4 O3
SMILES:O=C(C(=O)O)C(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C7H14N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-/m0/s1
定義日:2010-09-24
最終更新日:2024-09-27
識別子（ID）:amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
I2F
I2F
表記:(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol
組成式:C12 H26 N2 O5
SMILES:CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)CO
InChi:InChI=1S/C12H26N2O5/c1-8(11(17)6-9(16)7-15)14-5-3-2-4-10(13)12(18)19/h9-12,15-19H,2-7,13H2,1H3/b14-8+/t9-,10-,11+/m0/s1
定義日:2022-02-08
最終更新日:2024-09-27
公開日:2023-02-08
識別子（ID）:(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6,6-bis(oxidanyl)hexyl]iminohexane-1,2,4-triol
I2J
I2J
表記:2-(2-aminoethoxy)ethan-1-ol
組成式:C4 H11 N O2
SMILES:NCCOCCO
InChi:InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2
定義日:2022-01-07
最終更新日:2024-09-27
公開日:2022-08-03
識別子（ID）:2-(2-aminoethoxy)ethan-1-ol
I2M
I2M
表記:3-methyl-L-alloisoleucine
組成式:C7 H15 N O2
SMILES:O=C(O)C(N)C(C)(CC)C
InChi:InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
別名:beta-methylisoleucine
定義日:2008-06-01
最終更新日:2024-09-27
識別子（ID）:3-methyl-L-alloisoleucine
0MU
0MU
表記:(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C16 H23 N3 O8 S
SMILES:CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O
InChi:InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1
別名:CEPHALOSPORIN C, bound form
定義日:2012-03-05
最終更新日:2024-09-27
公開日:2017-07-12
識別子（ID）:(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
0N3
0N3
表記:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
組成式:C9 H12 B N O6 S
SMILES:O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
InChi:InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
定義日:2012-03-13
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
0N4
0N4
表記:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H10 B N5 O4 S
SMILES:O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
定義日:2012-03-13
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NA
0NA
表記:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
組成式:C7 H9 B N6 O4 S
SMILES:O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
定義日:2012-03-16
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
0NB
0NB
表記:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
定義日:2012-03-16
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NC
0NC
表記:N-methyl-L-alaninamide
組成式:C4 H10 N2 O
SMILES:O=C(NC)C(N)C
InChi:InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m0/s1
定義日:2008-03-31
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-alaninamide
0ND
0ND
表記:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15)
定義日:2012-03-16
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NE
0NE
表記:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C9 H9 B F3 N5 O4 S
SMILES:O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(O)O
InChi:InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18)
定義日:2012-03-16
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
0NG
0NG
表記:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
組成式:C2 H7 B Cl N O4 S
SMILES:ClCS(=O)(=O)NCB(O)O
InChi:InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
定義日:2012-03-16
最終更新日:2024-09-27
公開日:2012-09-21
識別子（ID）:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
I3B
I3B
表記:5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
組成式:C13 H21 N2 O7 P
SMILES:Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21)
定義日:2022-01-07
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
I3D
I3D
表記:5,6-difluoro-tryptophan
組成式:C11 H10 F2 N2 O2
SMILES:N[CH](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O
InChi:InChI=1S/C11H10F2N2O2/c12-7-2-6-5(1-9(14)11(16)17)4-15-10(6)3-8(7)13/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
別名:(2S)-2-azanyl-3-[5,6-bis(fluoranyl)-1H-indol-3-yl]propanoic acid
定義日:2022-02-10
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:(2~{S})-2-azanyl-3-[5,6-bis(fluoranyl)-1~{H}-indol-3-yl]propanoic acid
I3E
I3E
表記:1-(4-ethylphenyl)propan-1-one
組成式:C11 H14 O
SMILES:O=C(c1ccc(cc1)CC)CC
InChi:InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
別名:1-(4-ethylphenyl)prop-2-en-1-one, bound form
定義日:2011-07-26
最終更新日:2024-09-27
識別子（ID）:1-(4-ethylphenyl)propan-1-one
I3R
I3R
表記:2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
組成式:C19 H15 Cl N4 O
SMILES:O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
InChi:InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
定義日:2023-05-03
最終更新日:2024-09-27
公開日:2023-06-07
識別子（ID）:2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
0OB
0OB
表記:3-(1-benzothiophen-2-yl)propanoic acid
組成式:C11 H10 O2 S
SMILES:O=C(O)CCc2sc1ccccc1c2
InChi:InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
定義日:2012-03-30
最終更新日:2024-09-27
公開日:2012-10-05
識別子（ID）:3-(1-benzothiophen-2-yl)propanoic acid
I4G
I4G
表記:N-(2-methylpropyl)glycine
組成式:C6 H13 N O2
SMILES:O=C(O)CNCC(C)C
InChi:InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
定義日:2014-04-04
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:N-(2-methylpropyl)glycine
I4O
I4O
表記:Histidine oxo-vanadium complex
組成式:C6 H8 N3 O6 V
SMILES:N[CH](Cc1cn(cn1)[V]([O-])([O-])([O-])=O)C(O)=O
InChi:InChI=1S/C6H9N3O2.4O.V/c7-5(6(10)11)1-4-2-8-3-9-4
別名:[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imidazol-1-yl]-tris(oxidanidyl)-oxidanylidene-vanadium
定義日:2022-02-11
最終更新日:2024-09-27
公開日:2023-02-01
識別子（ID）:[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imidazol-1-yl]-tris(oxidanidyl)-oxidanylidene-vanadium
I54
I54
表記:(1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C21 H30 Cl N3 O8 S
SMILES:CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H30ClN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20?/m0/s1
定義日:2022-01-19
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:(1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
0P2
0P2
表記:N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide
組成式:C16 H25 B N2 O5
SMILES:O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C
InChi:InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
別名:ZAIB
定義日:2008-09-14
最終更新日:2024-09-27
識別子（ID）:N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide

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