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TQW
TQW
表記:4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C17 H17 N O4 S
SMILES:COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C17H17NO4S/c1-22-15-6-9-17-14(11-15)3-2-10-18(17)23(20,21)16-7-4-13(12-19)5-8-16/h4-9,11-12H,2-3,10H2,1H3
定義日:2021-01-13
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
SJ1
SJ1
表記:N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
組成式:C17 H32 N6 O6
SMILES:O=C(NC(C(=O)NC(C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
InChi:InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1
定義日:2004-06-15
最終更新日:2024-09-27
識別子（ID）:N-[(2-methylpropoxy)carbonyl]-D-seryl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-alaninamide
VSC
VSC
表記:N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER
組成式:C34 H36 N2 O6 S
SMILES:O=S(=O)(Oc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
別名:WRR-204
定義日:2000-05-03
最終更新日:2024-09-27
識別子（ID）:phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
SJ2
SJ2
表記:~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
組成式:C9 H20 N4 O2
SMILES:CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
定義日:2020-11-16
最終更新日:2024-09-27
公開日:2021-12-01
識別子（ID）:~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
RPG
RPG
表記:(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
組成式:C20 H32 O4
SMILES:CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
InChi:InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
別名:PROSTAGLANDIN A1 (PGA1)
定義日:2017-08-17
最終更新日:2024-09-27
公開日:2018-12-26
識別子（ID）:7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
ZKR
ZKR
表記:[5-(trifluoromethyl)thiophen-2-yl]boronic acid
組成式:C5 H4 B F3 O2 S
SMILES:FC(F)(F)c1ccc(s1)B(O)O
InChi:InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
定義日:2023-06-28
最終更新日:2024-09-27
公開日:2024-07-17
識別子（ID）:[5-(trifluoromethyl)thiophen-2-yl]boronic acid
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
RPI
RPI
表記:phospho-arginine
組成式:C6 H15 N4 O5 P
SMILES:N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O
InChi:InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1
定義日:2016-01-02
最終更新日:2024-09-27
公開日:2016-10-12
識別子（ID）:(2~{S})-2-azanyl-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic acid
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
PPB
PPB
表記:1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
組成式:C23 H27 B N4 O4
SMILES:O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1
別名:(D)PHE-PRO-BOROPHE(M-CN)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:D-phenylalanyl-N-[(1R)-2-(3-cyanophenyl)-1-(dihydroxyboranyl)ethyl]-L-prolinamide
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
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
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
XK6
XK6
表記:8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C10 H6 F N O5 S
SMILES:FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
定義日:2023-11-03
最終更新日:2024-09-27
公開日:2024-09-25
識別子（ID）:8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
TCA
TCA
表記:PHENYLETHYLENECARBOXYLIC ACID
組成式:C9 H8 O2
SMILES:O=C(O)C=Cc1ccccc1
InChi:InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2E)-3-phenylprop-2-enoic acid
HGW
HGW
表記:5-iodanylpyrimidine
組成式:C4 H3 I N2
SMILES:Ic1cncnc1
InChi:InChI=1S/C4H3IN2/c5-4-1-6-3-7-2-4/h1-3H
定義日:2018-12-06
最終更新日:2024-09-27
公開日:2019-03-20
識別子（ID）:5-iodanylpyrimidine
UXN
UXN
表記:4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide
組成式:C13 H17 N O4 S
SMILES:CN(C1CCOCC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C13H17NO4S/c1-14(12-6-8-18-9-7-12)19(16,17)13-4-2-11(10-15)3-5-13/h2-5,10,12H,6-9H2,1H3
別名:4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)benzenesulfonamide
定義日:2021-03-25
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)benzenesulfonamide
SJ8
SJ8
表記:(~{E})-3-(4-fluorophenyl)prop-2-enoic acid
組成式:C9 H7 F O2
SMILES:OC(=O)C=Cc1ccc(F)cc1
InChi:InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
定義日:2020-11-16
最終更新日:2024-09-27
公開日:2021-12-01
識別子（ID）:(~{E})-3-(4-fluorophenyl)prop-2-enoic acid
IC0
IC0
表記:Fmoc-(S)-2-(4-pentenyl)-glycine
組成式:C7 H13 N O2
SMILES:N[CH](CCCC=C)C(O)=O
InChi:InChI=1S/C7H13NO2/c1-2-3-4-5-6(8)7(9)10/h2,6H,1,3-5,8H2,(H,9,10)/t6-/m0/s1
別名:(2S)-2-azanylhept-6-enoic acid
定義日:2022-03-08
最終更新日:2024-09-27
公開日:2022-05-18
識別子（ID）:(2~{S})-2-azanylhept-6-enoic acid
UXQ
UXQ
表記:(2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
組成式:C12 H15 Cl N2 O3
SMILES:N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O
InChi:InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)5-10(14)12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
定義日:2021-03-26
最終更新日:2024-09-27
公開日:2021-10-13
識別子（ID）:(2~{S})-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
HGY
HGY
表記:(2S)-amino(hydroxy)ethanoic acid
組成式:C2 H5 N O3
SMILES:O=C(O)C(O)N
InChi:InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/t1-/m0/s1
別名:2-hydroxyglycine
定義日:2014-04-10
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:(2S)-amino(hydroxy)ethanoic acid
QX7
QX7
表記:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
組成式:C13 H15 F N2 O6 S
SMILES:c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O
InChi:InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
定義日:2020-01-10
最終更新日:2024-09-27
公開日:2020-12-30
識別子（ID）:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
SXJ
SXJ
表記:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
組成式:C31 H43 N O4
SMILES:O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
InChi:InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
定義日:2014-04-09
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
PPH
PPH
表記:[(1R)-1-amino-2-phenylethyl]phosphonic acid
組成式:C8 H12 N O3 P
SMILES:O=P(O)(O)C(N)Cc1ccccc1
InChi:InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(1R)-1-amino-2-phenylethyl]phosphonic acid
X57
X57
表記:(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
組成式:C10 H14 F N3 O5
SMILES:O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N
InChi:InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1
定義日:2020-01-13
最終更新日:2024-09-27
公開日:2020-08-26
識別子（ID）:(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid

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