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XLN
XLN
表記:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
組成式:C17 H33 N2 O8 P S
SMILES:CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O
InChi:InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
定義日:2018-11-16
最終更新日:2024-09-27
公開日:2019-03-13
識別子（ID）:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
VS3
VS3
表記:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
組成式:C34 H35 N3 O8 S
SMILES:O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1
定義日:2000-06-09
最終更新日:2024-09-27
識別子（ID）:4-nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
UX8
UX8
表記:(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid
組成式:C11 H12 N2 O3
SMILES:N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O
InChi:InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10+/m0/s1
定義日:2021-03-25
最終更新日:2024-09-27
公開日:2021-04-21
識別子（ID）:(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid
U5G
U5G
表記:boceprevir (bound form)
組成式:C27 H47 N5 O5
SMILES:C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O
InChi:InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
別名:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
定義日:2020-04-23
最終更新日:2024-09-27
公開日:2020-05-06
識別子（ID）:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
UJ1
UJ1
表記:N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
組成式:C26 H33 N5 O2
SMILES:N(c1c(cccc1C)CC)C(=O)C(N(c2cc(nn2)C(C)(C)C)C(CC)=O)c3cnccc3
InChi:InChI=1S/C26H33N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h9-16,24H,7-8H2,1-6H3,(H,28,33)(H,29,30)/t24-/m1/s1
定義日:2020-05-18
最終更新日:2024-09-27
公開日:2020-05-27
識別子（ID）:N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Y1Y
Y1Y
表記:3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
組成式:C11 H15 N O5 S
SMILES:Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
InChi:InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
定義日:2020-06-02
最終更新日:2024-09-27
公開日:2021-06-02
識別子（ID）:3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
VS4
VS4
表記:3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
組成式:C33 H43 N5 O5 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1
定義日:2000-06-09
最終更新日:2024-09-27
識別子（ID）:N-[(1S)-3-[(benzyloxy)sulfamoyl]-1-(2-phenylethyl)propyl]-Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide
X5V
X5V
表記:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
組成式:C17 H16 N2 O8
SMILES:Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
定義日:2022-10-31
最終更新日:2024-09-27
公開日:2023-02-08
識別子（ID）:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
TQQ
TQQ
表記:(S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID
組成式:C11 H11 N3 O3
SMILES:O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc2
InChi:InChI=1S/C11H11N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,12,14H,3,13H2,(H,16,17)/b12-7-/t8-/m0/s1
別名:3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE
定義日:2005-08-10
最終更新日:2024-09-27
識別子（ID）:3-[(6Z)-6-imino-7-oxo-6,7-dihydro-1H-indol-3-yl]-L-alanine
TC4
TC4
表記:BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP
組成式:C17 H35 N2 O6 P
SMILES:O=P(OCC(OC(=O)NCCCC)COC(=O)NCCCC)CCCC
InChi:InChI=1S/C17H35N2O6P/c1-4-7-10-18-16(20)23-13-15(14-24-26(22)12-9-6-3)25-17(21)19-11-8-5-2/h15,26H,4-14H2,1-3H3,(H,18,20)(H,19,21)/t15-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2R)-2,3-bis[(butylcarbamoyl)oxy]propyl (S)-butylphosphinate
SXA
SXA
表記:THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
組成式:C13 H25 N2 O8 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C
InChi:InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1
定義日:2009-03-17
最終更新日:2024-09-27
識別子（ID）:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate
VDJ
VDJ
表記:[4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C21 H35 F2 N3 O8 S
SMILES:C(C(NC(CC1C(=O)NCC1)C(S(O)(=O)=O)O)=O)(CC(C)C)NC(=O)OCC2CCC(CC2)(F)F
InChi:InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1
定義日:2020-07-30
最終更新日:2024-09-27
公開日:2020-08-12
識別子（ID）:(1R,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SJF
SJF
表記:(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
組成式:C23 H29 Cl2 N3 O5
SMILES:O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C23H29Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-15,17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17-,21-/m0/s1
定義日:2023-08-28
最終更新日:2024-09-27
公開日:2024-08-28
識別子（ID）:(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
WP9
WP9
表記:~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
組成式:C21 H33 N4 O9 P S
SMILES:CC(C)(CO[P](O)(=O)OC[CH](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
InChi:InChI=1S/C21H33N4O9PS/c1-21(2,13-34-35(31,32)33-12-14(22)11-26)18(28)19(29)25-8-7-17(27)24-9-10-36-20(30)15-5-3-4-6-16(15)23/h3-6,11,14,18,28H,7-10,12-13,22-23H2,1-2H3,(H,24,27)(H,25,29)(H,31,32)/t14-,18+/m1/s1
定義日:2023-10-10
最終更新日:2024-09-27
公開日:2024-06-26
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
UJ4
UJ4
表記:N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
組成式:C27 H31 N3 O4
SMILES:N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O
InChi:InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1
定義日:2020-05-18
最終更新日:2024-09-27
公開日:2020-05-27
識別子（ID）:N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
VDK
VDK
表記:[(1S,3S)-3-carboxycyclohexyl]azanium
組成式:C7 H14 N O2
SMILES:[NH3+][CH]1CCC[CH](C1)C(O)=O
InChi:InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/p+1/t5-,6-/m0/s1
定義日:2021-05-07
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:[(1~{S},3~{S})-3-carboxycyclohexyl]azanium
SXC
SXC
表記:bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)
組成式:C21 H27 Br N O5 P Pd S2
SMILES:[O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4
InChi:InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3
別名:ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
定義日:2008-10-08
最終更新日:2024-09-27
識別子（ID）:bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)
SXD
SXD
表記:N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C17 H31 N2 O9 P S
SMILES:O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1
定義日:2009-04-02
最終更新日:2024-09-27
識別子（ID）:N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
WPA
WPA
表記:(betaR)-beta-methoxy-L-phenylalanine
組成式:C10 H13 N O3
SMILES:O=C(O)C(N)C(OC)c1ccccc1
InChi:InChI=1S/C10H13NO3/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9H,11H2,1H3,(H,12,13)/t8-,9+/m0/s1
定義日:2013-06-18
最終更新日:2024-09-27
公開日:2013-09-18
識別子（ID）:(betaR)-beta-methoxy-L-phenylalanine
VDL
VDL
表記:(2R,3R)-2,3-DIAMINOBUTANOIC ACID
組成式:C4 H10 N2 O2
SMILES:O=C(O)C(N)C(N)C
InChi:InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3-/m1/s1
別名:D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID
定義日:2004-07-16
最終更新日:2024-09-27
識別子（ID）:(2R,3R)-2,3-diaminobutanoic acid
SXE
SXE
表記:O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
組成式:C8 H19 N2 O5 P
SMILES:O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
定義日:2007-02-13
最終更新日:2024-09-27
識別子（ID）:O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine
X60
X60
表記:2-ethyl-L-norvaline
組成式:C7 H15 N O2
SMILES:CCCC(N)(CC)C(=O)O
InChi:InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
定義日:2023-06-02
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:2-ethyl-L-norvaline
XLX
XLX
表記:4,4'-(ethylenediimino)bis[4-oxobutyrate]
組成式:C11 H18 N2 O6
SMILES:O=C(NCCNC(=O)CCC(=O)O)CCCC(=O)O
InChi:InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)
別名:1,2-bis(maleimido)ethane, hydrolyzed open form
定義日:2012-08-06
最終更新日:2024-09-27
識別子（ID）:5-({2-[(3-carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid
Z06
Z06
表記:(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
組成式:C9 H11 B N O6
SMILES:CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O
InChi:InChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
3X9
3X9
表記:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
組成式:C12 H22 N2 O3 S2
SMILES:O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
別名:CYS with MTSL
定義日:2014-12-04
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine

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件を2024-10-09に公開中

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