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BH2
BH2
表記:(3R)-3-hydroxy-L-aspartic acid
組成式:C4 H7 N O5
SMILES:O=C(O)C(O)C(C(=O)O)N
InChi:InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1
定義日:2011-01-07
最終更新日:2024-09-27
識別子（ID）:(3R)-3-hydroxy-L-aspartic acid
BH6
BH6
表記:{[(2-chlorobenzoyl)amino]methyl}boronic acid
組成式:C8 H9 B Cl N O3
SMILES:O=C(c1ccccc1Cl)NCB(O)O
InChi:InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12)
定義日:2011-01-13
最終更新日:2024-09-27
識別子（ID）:{[(2-chlorobenzoyl)amino]methyl}boronic acid
BHD
BHD
表記:(3S)-3-hydroxy-L-aspartic acid
組成式:C4 H7 N O5
SMILES:O=C(O)C(O)C(C(=O)O)N
InChi:InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1
別名:BETA-HYDROXYASPARTIC ACID
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(3S)-3-hydroxy-L-aspartic acid
BIF
BIF
表記:(R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID
組成式:C15 H15 N O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)c2ccccc2
InChi:InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1
別名:BIPHENYLALANINE
定義日:2005-03-29
最終更新日:2024-09-27
識別子（ID）:(2S)-2-amino-3-biphenyl-4-ylpropanoic acid (non-preferred name)
BIP
BIP
表記:2-BENZYL-3-IODOPROPANOIC ACID
組成式:C10 H11 I O2
SMILES:O=C(O)C(CI)Cc1ccccc1
InChi:InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2R)-2-benzyl-3-iodopropanoic acid
BIX
BIX
表記:(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid
組成式:C10 H18 N O8 P
SMILES:O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(C(=O)O)N
InChi:InChI=1S/C10H18NO8P/c11-7(10(16)17)3-4-20(18,19)5-6(9(14)15)1-2-8(12)13/h6-7H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1
定義日:2007-11-30
最終更新日:2024-09-27
識別子（ID）:(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid
BIY
BIY
表記:(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid
組成式:C8 H11 N O4 S
SMILES:O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1
InChi:InChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1
定義日:2009-06-04
最終更新日:2024-09-27
識別子（ID）:(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid
BJH
BJH
表記:1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID
組成式:C11 H14 B N O6
SMILES:O=C(O)c1cccc(c1O)CC(B(O)O)NC(=O)C
InChi:InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
定義日:2000-04-20
最終更新日:2024-09-27
識別子（ID）:3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]-2-hydroxybenzoic acid
BJI
BJI
表記:1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
組成式:C11 H14 B N O5
SMILES:O=C(O)c1cc(ccc1)CC(NC(=O)C)B(O)O
InChi:InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
定義日:2000-04-17
最終更新日:2024-09-27
識別子（ID）:3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]benzoic acid
BJL
BJL
表記:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
組成式:C15 H19 N O7
SMILES:C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)=O
InChi:InChI=1S/C15H19NO7/c1-2-23-15(22)12(18)8-13(19)16-11(14(20)21)7-9-3-5-10(17)6-4-9/h3-6,11-12,17-18H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
定義日:2019-02-07
最終更新日:2024-09-27
公開日:2019-05-01
識別子（ID）:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
BJM
BJM
表記:(2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone
組成式:C18 H27 N3 O2
SMILES:N[CH](C(=O)N1[CH](C[CH]2C[CH]12)C=N)C34C[CH]5C[CH](CC(O)(C5)C3)C4
InChi:InChI=1S/C18H27N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h8,10-15,19,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1
別名:Saxagliptin, bound form
定義日:2007-12-13
最終更新日:2024-09-27
識別子（ID）:(2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-adamantyl]ethanone
BJO
BJO
表記:(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid
組成式:C16 H15 N3 O6
SMILES:O=C(CCC(=C2/N=C(C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O
InChi:InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11-
別名:CHROMOPHORE (GLU-TYR-GLY)
定義日:2019-02-07
最終更新日:2024-09-27
公開日:2019-03-20
識別子（ID）:(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid
BJP
BJP
表記:(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
組成式:C17 H18 B N O5
SMILES:O=C(O)c1cc(ccc1)CC(NC(=O)Cc2ccccc2)B(O)O
InChi:InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
定義日:2000-04-19
最終更新日:2024-09-27
識別子（ID）:3-{(2R)-2-(dihydroxyboranyl)-2-[(phenylacetyl)amino]ethyl}benzoic acid
BJU
BJU
表記:N-tetradecanoylglycine
組成式:C16 H31 N O3
SMILES:C(CCCC(=O)NCC(O)=O)CCCCCCCCC
InChi:InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
定義日:2019-02-07
最終更新日:2024-09-27
公開日:2024-03-27
識別子（ID）:N-tetradecanoylglycine
BKM
BKM
表記:(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
組成式:C33 H52 O11
SMILES:C=[C@H]C(=[C@H]C(CC(CC(C)CCC(C(C)C(CC(O)C(C)C(C)OC(=O)CC(/C(C(O)=O)=C(/C(=O)O)C)O)=O)O)C)=O)CC
InChi:InChI=1S/C33H52O11/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)44-30(39)17-29(38)31(33(42)43)22(7)32(40)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3,(H,40,41)(H,42,43)/b24-15-,31-22-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
別名:Tautomycetin diacid form
定義日:2017-08-10
最終更新日:2024-09-27
公開日:2017-11-29
識別子（ID）:(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
BL2
BL2
表記:N-(tert-butoxycarbonyl)-L-leucine
組成式:C11 H21 N O4
SMILES:O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C
InChi:InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
定義日:2012-05-31
最終更新日:2024-09-27
公開日:2013-05-22
識別子（ID）:N-(tert-butoxycarbonyl)-L-leucine
BL8
BL8
表記:3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
組成式:C33 H36 N4 O6
SMILES:C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20-/m1/s1
定義日:2015-03-16
最終更新日:2024-09-27
公開日:2015-12-09
識別子（ID）:3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
BLR
BLR
表記:3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
組成式:C33 H36 N4 O6
SMILES:CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
別名:Bilirubin IX alpha
定義日:2015-01-26
最終更新日:2024-09-27
公開日:2015-02-04
識別子（ID）:3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
BMA
BMA
表記:beta-D-mannopyranose
組成式:C6 H12 O6
SMILES:OC1C(O)C(OC(O)C1O)CO
InChi:InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
別名:beta-D-mannose
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:beta-D-mannopyranose
BMG
BMG
表記:(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate
組成式:C15 H20 N4 O4 S
SMILES:O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C
InChi:InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1
別名:(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
定義日:2007-11-05
最終更新日:2024-09-27
識別子（ID）:(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
6J9
6J9
表記:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
組成式:C10 H13 N5
SMILES:c2(c1c(ncc1)ncn2)N3CCNCC3
InChi:InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)
定義日:2016-04-14
最終更新日:2024-09-27
公開日:2016-07-20
識別子（ID）:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
6KG
6KG
表記:Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
組成式:C37 H54 N6 O5
SMILES:c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-]
InChi:InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1
定義日:2016-04-22
最終更新日:2024-09-27
公開日:2016-08-03
識別子（ID）:Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
6KM
6KM
表記:S-propanoyl-L-cysteine
組成式:C6 H11 N O3 S
SMILES:NC(CSC(CC)=O)C(=O)O
InChi:InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
定義日:2016-04-22
最終更新日:2024-09-27
公開日:2017-03-01
識別子（ID）:S-propanoyl-L-cysteine
6L3
6L3
表記:methyl 2,4,6-trimethylbenzoate
組成式:C11 H14 O2
SMILES:Cc1c(c(cc(c1)C)C)C(=O)OC
InChi:InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
定義日:2016-04-26
最終更新日:2024-09-27
公開日:2016-05-04
識別子（ID）:methyl 2,4,6-trimethylbenzoate
6L4
6L4
表記:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
組成式:C17 H15 Cl N6 O2
SMILES:Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
InChi:InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)
別名:N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
定義日:2016-04-26
最終更新日:2024-09-27
公開日:2017-02-15
識別子（ID）:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

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