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QHR
QHR
表記:7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
組成式:C37 H32 N4 O4
SMILES:Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
InChi:InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)
定義日:2022-11-01
最終更新日:2024-09-27
公開日:2023-02-22
識別子（ID）:7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
AZR
AZR
表記:2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
組成式:C13 H19 N5 O8 S2
SMILES:O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c1nc(sc1)N
InChi:InChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1
別名:AZTREONAM, open form
定義日:2000-09-12
最終更新日:2024-09-27
識別子（ID）:2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
AZS
AZS
表記:O-DIAZOACETYL-L-SERINE
組成式:C5 H7 N3 O4
SMILES:O=C(OCC(N)C(=O)O)C=[N+]=[N-]
InChi:InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1
別名:ASASERINE
定義日:2007-09-20
最終更新日:2024-09-27
識別子（ID）:O-(diazoacetyl)-L-serine
B05
B05
表記:N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
組成式:C20 H16 N2 O4
SMILES:O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1)OCc2ccccc2)ccc3
InChi:InChI=1S/C20H16N2O4/c23-20(16-9-6-10-17(13-16)22(24)25)21-18-11-4-5-12-19(18)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,23)
定義日:2015-09-29
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
B07
B07
表記:2,6 DIMETHOXYBENZAMIDOBORONIC ACID
組成式:C10 H14 B N O5
SMILES:O=C(c1c(OC)cccc1OC)NCB(O)O
InChi:InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
定義日:2011-07-27
最終更新日:2024-09-27
識別子（ID）:{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid
B0I
B0I
表記:3,3'-dimethyl-1,1'-biphenyl
組成式:C14 H14
SMILES:Cc2cc(c1cc(C)ccc1)ccc2
InChi:InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
定義日:2017-08-15
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:3,3'-dimethyl-1,1'-biphenyl
QIL
QIL
表記:N-formyl-L-isoleucine
組成式:C7 H13 N O3
SMILES:O=CNC(C(=O)O)C(CC)C
InChi:InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1
定義日:2011-05-25
最終更新日:2024-09-27
識別子（ID）:N-formyl-L-isoleucine
QIP
QIP
表記:2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide
組成式:C9 H14 N4 O4 S
SMILES:CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O
InChi:InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1
別名:CHROMOPHORE (MET-TYR-GLY)
定義日:2022-11-01
最終更新日:2024-09-27
公開日:2023-04-05
識別子（ID）:2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide
B0S
B0S
表記:tridecylboronic acid
組成式:C13 H29 B O2
SMILES:OB(O)CCCCCCCCCCCCC
InChi:InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3
定義日:2013-08-09
最終更新日:2024-09-27
公開日:2013-08-28
識別子（ID）:tridecylboronic acid
QJE
QJE
表記:3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
組成式:C15 H33 N O7
SMILES:NCCOCCOCCOCCOCCOCCOCCCO
InChi:InChI=1S/C15H33NO7/c16-2-5-19-7-9-21-11-13-23-15-14-22-12-10-20-8-6-18-4-1-3-17/h17H,1-16H2
定義日:2020-06-18
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
QJN
QJN
表記:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
組成式:C20 H38 O10
SMILES:CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
定義日:2020-06-18
最終更新日:2024-09-27
公開日:2021-02-10
識別子（ID）:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
B1S
B1S
表記:(1R,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:C(c1ccccc1)OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2=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
定義日:2017-07-31
最終更新日:2024-09-27
公開日:2018-04-04
識別子（ID）:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
B27
B27
表記:(2R,3S) 3-amino-4-mercapto-2-butanol
組成式:C4 H11 N O S
SMILES:OC(C)C(N)CS
InChi:InChI=1S/C4H11NOS/c1-3(6)4(5)2-7/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1
別名:(2R,3S)-3-amino-4-sulfanylbutan-2-ol
定義日:2009-05-20
最終更新日:2024-09-27
識別子（ID）:(2R,3S)-3-amino-4-sulfanylbutan-2-ol
B2A
B2A
表記:ALANINE BORONIC ACID
組成式:C2 H8 B N O2
SMILES:OB(O)C(N)C
InChi:InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(1R)-1-aminoethyl]boronic acid
B2C
B2C
表記:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C15 H16 Br N3 O5
SMILES:C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O)C(N2CC(O)=O)=O)N
InChi:InChI=1S/C15H16BrN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1
定義日:2019-04-02
最終更新日:2024-09-27
公開日:2020-04-08
識別子（ID）:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
B2F
B2F
表記:PHENYLALANINE BORONIC ACID
組成式:C8 H12 B N O2
SMILES:OB(O)C(N)Cc1ccccc1
InChi:InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(1R)-1-amino-2-phenylethyl]boronic acid
B2H
B2H
表記:Chromophore (Thr, Trp, Gly)
組成式:C17 H20 N4 O4
SMILES:C[CH](O)[CH](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O
InChi:InChI=1S/C17H20N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7,9,15,19,22,25H,6,8,18H2,1H3,(H,23,24)/t9-,15+/m1/s1
定義日:2017-09-06
最終更新日:2024-09-27
公開日:2017-11-29
識別子（ID）:2-[2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid
B2I
B2I
表記:ISOLEUCINE BORONIC ACID
組成式:C5 H14 B N O2
SMILES:OB(O)C(N)C(C)CC
InChi:InChI=1S/C5H14BNO2/c1-3-4(2)5(7)6(8)9/h4-5,8-9H,3,7H2,1-2H3/t4-,5+/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(1R,2R)-1-amino-2-methylbutyl]boronic acid
B2N
B2N
表記:(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
組成式:C5 H10 N2 O3
SMILES:O=C(N)CC(CN)C(=O)O
InChi:InChI=1S/C5H10N2O3/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
定義日:2016-01-22
最終更新日:2024-09-27
公開日:2016-02-24
識別子（ID）:(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
QKV
QKV
表記:(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
組成式:C13 H16 Br N O3
SMILES:Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
InChi:InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
定義日:2011-02-02
最終更新日:2024-09-27
識別子（ID）:(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
B2V
B2V
表記:VALINE BORONIC ACID
組成式:C4 H12 B N O2
SMILES:OB(O)C(N)C(C)C
InChi:InChI=1S/C4H12BNO2/c1-3(2)4(6)5(7)8/h3-4,7-8H,6H2,1-2H3/t4-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(1R)-1-amino-2-methylpropyl]boronic acid
QL0
QL0
表記:3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C11 H13 N O2 S
SMILES:CN(CCS)C(=O)c1cccc(C=O)c1
InChi:InChI=1S/C11H13NO2S/c1-12(5-6-15)11(14)10-4-2-3-9(7-10)8-13/h2-4,7-8,15H,5-6H2,1H3
定義日:2022-11-08
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
QL2
QL2
表記:6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
組成式:C14 H10 F2 N6
SMILES:Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N
InChi:InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
定義日:2009-06-26
最終更新日:2024-09-27
識別子（ID）:6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
QL9
QL9
表記:3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C11 H12 Br N O2 S
SMILES:CN(CCS)C(=O)c1ccc(C=O)c(Br)c1
InChi:InChI=1S/C11H12BrNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
定義日:2022-11-08
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
B39
B39
表記:[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
組成式:C21 H25 N5 O4 S
SMILES:O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N
InChi:InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
定義日:2009-04-17
最終更新日:2024-09-27
識別子（ID）:[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

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