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A5O
A5O
表記:ADENINE ARABINOSE-5'-PHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
定義日:2009-10-09
最終更新日:2024-09-27
識別子（ID）:9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
UEG
UEG
表記:4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
組成式:C8 H11 N O3
SMILES:Oc1c(c(cnc1C)CO)CO
InChi:InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
定義日:2013-09-12
最終更新日:2024-09-27
公開日:2014-03-19
識別子（ID）:4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
WIG
WIG
表記:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
組成式:C21 H18 F N5 O3
SMILES:Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
InChi:InChI=1S/C21H18FN5O3/c1-11-15(19(28)18-12(2)24-26(3)20(18)29)8-9-16-17(11)21(30)27(25-23-16)10-13-4-6-14(22)7-5-13/h4-9,29H,10H2,1-3H3
定義日:2023-10-04
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
ZU3
ZU3
表記:N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide
組成式:C32 H49 N5 O7
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C
InChi:InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1
別名:TG-0204998
定義日:2008-10-30
最終更新日:2024-09-27
識別子（ID）:N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide
PY4
PY4
表記:2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
組成式:C12 H19 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC
InChi:InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1
別名:VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
定義日:1999-08-18
最終更新日:2024-09-27
識別子（ID）:(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid
A5P
A5P
表記:ARABINOSE-5-PHOSPHATE
組成式:C5 H13 O8 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)CO
InChi:InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
定義日:2000-10-06
最終更新日:2024-09-27
識別子（ID）:5-O-phosphono-D-arabinitol
XD1
XD1
表記:(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:C8 H14 N2 O3 S
SMILES:O=C(O)C1NC(SC1(C)C)C(N)C=O
InChi:InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
別名:6-aminopenicillian, bound form
定義日:2010-06-08
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZU5
ZU5
表記:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide
組成式:C34 H52 N4 O7
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C
InChi:InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1
別名:TG-0205486
定義日:2008-12-10
最終更新日:2024-09-27
識別子（ID）:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
ZCL
ZCL
表記:3,4-dichloro-L-phenylalanine
組成式:C9 H9 Cl2 N O2
SMILES:Clc1ccc(cc1Cl)CC(C(=O)O)N
InChi:InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
定義日:2010-12-29
最終更新日:2024-09-27
識別子（ID）:3,4-dichloro-L-phenylalanine
I5M
I5M
表記:5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
組成式:C27 H44 N9 O11 P S2
SMILES:O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CCCN1
InChi:InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16+,17+,20+,21+,22-,26+/m0/s1
定義日:2022-01-13
最終更新日:2024-09-27
公開日:2022-07-20
識別子（ID）:5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
A5R
A5R
表記:amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
組成式:C11 H23 N4 O3
SMILES:O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C11H22N4O3/c12-8(4-3-7-15-11(13)14)9(16)5-1-2-6-10(17)18/h8H,1-7,12H2,(H,17,18)(H4,13,14,15)/p+1/t8-/m0/s1
定義日:2011-01-28
最終更新日:2024-09-27
識別子（ID）:amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
XD2
XD2
表記:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C18 H20 N6 O5 S2
SMILES:O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
InChi:InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
別名:Cefamandole, bound form
定義日:2010-06-09
最終更新日:2024-09-27
識別子（ID）:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
IL0
IL0
表記:(2S,3S)-2-amino-3-methylpentane-1,1-diol
組成式:C6 H15 N O2
SMILES:OC(O)C(N)C(C)CC
InChi:InChI=1S/C6H15NO2/c1-3-4(2)5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/t4-,5-/m0/s1
定義日:2011-02-18
最終更新日:2024-09-27
識別子（ID）:(2S,3S)-2-amino-3-methylpentane-1,1-diol
AYA
AYA
表記:N-ACETYLALANINE
組成式:C5 H9 N O3
SMILES:O=C(NC(C(=O)O)C)C
InChi:InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-acetyl-L-alanine
A5S
A5S
表記:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
組成式:C15 H27 N2 O9 P S
SMILES:CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1
定義日:2023-07-17
最終更新日:2024-09-27
公開日:2023-11-22
識別子（ID）:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
V7D
V7D
表記:2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid
組成式:C16 H24 N3 O7 P
SMILES:OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O
InChi:InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1
定義日:2020-07-13
最終更新日:2024-09-27
公開日:2020-11-25
識別子（ID）:2,2-diamino-4-[(R)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(phenoxy)phosphanyl]butanoic acid
AYC
AYC
表記:ALAREMYCIN 2
組成式:C8 H13 N O4
SMILES:O=C(C(NC(=O)C)C)CCC(=O)O
InChi:InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m1/s1
別名:(5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
定義日:2009-07-27
最終更新日:2024-09-27
識別子（ID）:(5R)-5-(acetylamino)-4-oxohexanoic acid
XU3
XU3
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
組成式:C23 H23 Cl2 N3 O4 S2
SMILES:Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5
InChi:InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1
定義日:2010-10-15
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
J00
J00
表記:2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
組成式:C10 H9 B O4
SMILES:OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1
別名:(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
定義日:2021-03-08
最終更新日:2024-09-27
公開日:2021-08-04
識別子（ID）:2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
WIO
WIO
表記:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H36 F N3 O9 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
定義日:2022-09-13
最終更新日:2024-09-27
公開日:2022-09-21
識別子（ID）:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
YAZ
YAZ
表記:(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
組成式:C9 H7 Cl O3
SMILES:C(=O)(O)C=Cc1cc(Cl)c(cc1)O
InChi:InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
定義日:2018-09-19
最終更新日:2024-09-27
公開日:2019-05-29
識別子（ID）:(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
PYA
PYA
表記:3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
組成式:C15 H13 N3 O2
SMILES:O=C(O)C(N)Cc3nc2c(ccc1cccnc12)cc3
InChi:InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:3-(1,10-phenanthrolin-2-yl)-L-alanine
XU5
XU5
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H28 Cl N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
InChi:InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1
定義日:2010-10-15
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
J02
J02
表記:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
組成式:C14 H17 N5 O6 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
定義日:2019-01-08
最終更新日:2024-09-27
公開日:2020-04-08
識別子（ID）:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
YQV
YQV
表記:methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
組成式:C42 H59 F N6 O6 S
SMILES:O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C1)N1CC2CC1CN2C(=O)CC
InChi:InChI=1S/C42H59FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h5,8-9,12-15,22,30,34-35,37-38H,4,6-7,10-11,16-21,23-29H2,1-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1
定義日:2021-03-24
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate

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件を2024-11-13に公開中

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