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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
HTR
HTR
表記:BETA-HYDROXYTRYPTOPHANE
組成式:C11 H12 N2 O3
SMILES:O=C(O)C(N)C(O)c2c1ccccc1nc2
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:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(betaS)-beta-hydroxy-L-tryptophan
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
HTS
HTS
表記:2-MERCAPTOPHENOL
組成式:C6 H6 O S
SMILES:c1c(c(ccc1)S)O
InChi:InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
別名:2-HYDROXYTHIOPHENOL
定義日:2007-02-27
最終更新日:2024-09-27
識別子（ID）:2-sulfanylphenol
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
HTU
HTU
表記:4-sulfanylphenol
組成式:C6 H6 O S
SMILES:Oc1ccc(S)cc1
InChi:InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
定義日:2012-02-17
最終更新日:2024-09-27
公開日:2024-03-27
識別子（ID）:4-sulfanylphenol
HTY
HTY
表記:(betaR)-beta-hydroxy-D-tyrosine
組成式:C9 H11 N O4
SMILES:O=C(O)C(N)C(O)c1ccc(O)cc1
InChi:InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8-/m1/s1
定義日:2002-09-02
最終更新日:2024-09-27
識別子（ID）:(betaR)-beta-hydroxy-D-tyrosine
IP8
IP8
表記:Isopentenyl phosphate
組成式:C5 H11 O4 P
SMILES:O=P(OCCC(=C)C)(O)O
InChi:InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
別名:3-methylbut-3-en-1-yl dihydrogen phosphate
定義日:2009-10-21
最終更新日:2024-09-27
識別子（ID）:3-methylbut-3-en-1-yl dihydrogen phosphate
YIL
YIL
表記:N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
組成式:C30 H41 N7 O5 S
SMILES:CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1
InChi:InChI=1S/C30H41N7O5S/c1-18(2)14-23(35-26(39)16-20-8-6-9-21(15-20)17-34-19(3)38)27(40)37-25(12-7-13-33-29(31)32)30(41,42)28-36-22-10-4-5-11-24(22)43-28/h4-6,8-11,15,18,23,25,41-42H,7,12-14,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,40)(H4,31,32,33)/t23-,25-/m0/s1
定義日:2023-02-06
最終更新日:2024-09-27
公開日:2024-07-10
識別子（ID）:N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
IPD
IPD
表記:D-MYO-INOSITOL-1-PHOSPHATE
組成式:C6 H11 O9 P
SMILES:O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O
InChi:InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
IPI
IPI
表記:3-methylbutylphosphonic acid
組成式:C5 H13 O3 P
SMILES:CC(C)CC[P](O)(O)=O
InChi:InChI=1S/C5H13O3P/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
別名:isoamylphosphonic acid
定義日:2011-01-21
最終更新日:2024-09-27
識別子（ID）:3-methylbutylphosphonic acid
HUD
HUD
表記:tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
組成式:C26 H44 N4 O6
SMILES:O=C(N3C(C(=O)NC(CC1CC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C26H44N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-19,31H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18+,19+/m0/s1
別名:ketoamide inhibitor SCH476776, bound form
定義日:2007-01-08
最終更新日:2024-09-27
識別子（ID）:tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
IPP
IPP
表記:(P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID
組成式:C9 H11 I N O3 P
SMILES:Ic1ccc(cc1)CC(=O)NCP(=O)O
InChi:InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(R)-({[(4-iodophenyl)acetyl]amino}methyl)phosphinic acid
HUJ
HUJ
表記:[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
組成式:C20 H31 B N5 O8
SMILES:COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC
InChi:InChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1
定義日:2018-07-20
最終更新日:2024-09-27
公開日:2019-09-11
識別子（ID）:[3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
YJ2
YJ2
表記:(2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE
組成式:C25 H25 Br Cl N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5
InChi:InChI=1S/C25H25BrClN3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
定義日:2011-05-18
最終更新日:2024-09-27
識別子（ID）:(4R)-1-{[1-(4-bromophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-L-prolinamide
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
YJ8
YJ8
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C25 H25 Cl I N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
InChi:InChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
定義日:2011-05-19
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-{[1-(4-iodophenyl)cyclopropyl]carbonyl}-L-prolinamide
YJ9
YJ9
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H25 Cl F3 N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C(F)(F)F)CC4)C5
InChi:InChI=1S/C26H25ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,15,18,20,31H,9-14H2,(H,32,34)/b31-15+/t18-,20+/m1/s1
定義日:2011-05-19
最終更新日:2024-09-27
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
YJG
YJG
表記:2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
組成式:C20 H20 Cl N5 O4 S
SMILES:O=C(CN1N=CC=C(Cl)C1=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1
InChi:InChI=1S/C20H20ClN5O4S/c1-14-5-6-16(25-19(27)13-26-20(28)17(21)8-10-23-26)12-18(14)31(29,30)24-11-7-15-4-2-3-9-22-15/h2-6,8-10,12,24H,7,11,13H2,1H3,(H,25,27)
定義日:2021-03-10
最終更新日:2024-09-27
公開日:2021-03-17
識別子（ID）:2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
YJI
YJI
表記:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
組成式:C13 H27 N2 O8 P S
SMILES:O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
定義日:2023-02-08
最終更新日:2024-09-27
公開日:2023-06-14
識別子（ID）:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
HUY
HUY
表記:1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
組成式:C15 H12 F3 N O
SMILES:CC(c1ccccc1Nc2cccc(c2)C(F)(F)F)=O
InChi:InChI=1S/C15H12F3NO/c1-10(20)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)15(16,17)18/h2-9,19H,1H3
定義日:2018-07-23
最終更新日:2024-09-27
公開日:2019-01-09
識別子（ID）:1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
IQ8
IQ8
表記:N-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
組成式:C14 H17 N3 O2 S
SMILES:CC(=O)NCCNC(=O)c1ccc(cc1)C2=NCCS2
InChi:InChI=1S/C14H17N3O2S/c1-10(18)15-6-7-16-13(19)11-2-4-12(5-3-11)14-17-8-9-20-14/h2-5H,6-9H2,1H3,(H,15,18)(H,16,19)
定義日:2022-07-08
最終更新日:2024-09-27
公開日:2023-09-27
識別子（ID）:~{N}-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
YK3
YK3
表記:tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
組成式:C25 H31 N5 O4 S2
SMILES:CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
InChi:InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1
定義日:2023-02-09
最終更新日:2024-09-27
公開日:2023-03-08
識別子（ID）:tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
0PC
0PC
表記:Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide
組成式:C21 H23 Cl N2 O4
SMILES:ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
InChi:InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1
別名:ZPACK
定義日:2008-09-14
最終更新日:2024-09-27
識別子（ID）:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
YKA
YKA
表記:(1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
組成式:C23 H37 F2 N3 O8 S
SMILES:O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H37F2N3O8S/c1-13(2)11-16(28-21(32)36-22(3,4)15-5-8-23(24,25)9-6-15)19(30)27-17(20(31)37(33,34)35)12-14-7-10-26-18(14)29/h10,13-17,20,31H,5-9,11-12H2,1-4H3,(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20+/m0/s1
定義日:2021-03-11
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1R,2S)-2-{[N-({[2-(4,4-difluorocyclohexyl)propan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid

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