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LH5
LH5
表記:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
組成式:C21 H20 B N3 O3
SMILES:NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
定義日:2019-08-15
最終更新日:2024-09-27
公開日:2019-09-25
識別子（ID）:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
ZFB
ZFB
表記:(3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM
組成式:C18 H18 N3 O3
SMILES:N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
定義日:2003-07-07
最終更新日:2024-09-27
識別子（ID）:(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
U1D
U1D
表記:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
組成式:C11 H14 N2 O2 S
SMILES:N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
定義日:2020-04-08
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
YCP
YCP
表記:(2S)-piperidine-2-carboxylic acid
組成式:C6 H11 N O2
SMILES:OC(=O)[CH]1CCCCN1
InChi:InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
定義日:2010-01-07
最終更新日:2024-09-27
識別子（ID）:(2S)-piperidine-2-carboxylic acid
UG5
UG5
表記:4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
組成式:C11 H7 F3 N2 O
SMILES:FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2
InChi:InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H
定義日:2021-02-16
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
JG7
JG7
表記:(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H33 Cl F3 N5 O4 S
SMILES:FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
InChi:InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
定義日:2013-06-07
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
K9M
K9M
表記:1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C24 H27 N5 O
SMILES:c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
InChi:InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3
定義日:2018-11-14
最終更新日:2024-09-27
公開日:2018-12-12
識別子（ID）:1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
ZFG
ZFG
表記:4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
組成式:C16 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+
定義日:2021-04-16
最終更新日:2024-09-27
公開日:2022-01-12
識別子（ID）:4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
YCT
YCT
表記:2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
組成式:C17 H34 N3 O9 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(N)CC(C)C
InChi:InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1
定義日:2023-01-24
最終更新日:2024-09-27
公開日:2023-06-21
識別子（ID）:2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
I7F
I7F
表記:O-hydroxy-L-serine
組成式:C3 H7 N O4
SMILES:N[CH](COO)C(O)=O
InChi:InChI=1S/C3H7NO4/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
別名:(2S)-2-amino-3-hydroperoxypropanoic acid
定義日:2022-02-17
最終更新日:2024-09-27
公開日:2022-10-26
識別子（ID）:(2~{S})-2-azanyl-3-(dioxidanyl)propanoic acid
IML
IML
表記:N-METHYL-ISOLEUCINE
組成式:C7 H15 N O2
SMILES:O=C(O)C(NC)C(CC)C
InChi:InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-isoleucine
KOK
KOK
表記:(2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone
組成式:C11 H10 N4 O
SMILES:O=C(n1ccnn1)N2c3c(CC2)cccc3
InChi:InChI=1S/C11H10N4O/c16-11(15-8-6-12-13-15)14-7-5-9-3-1-2-4-10(9)14/h1-4,6,8H,5,7H2
定義日:2018-03-20
最終更新日:2024-09-27
公開日:2018-11-21
識別子（ID）:(2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone
U1G
U1G
表記:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
組成式:C11 H14 N2 O3
SMILES:N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
InChi:InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-04-08
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
ZFI
ZFI
表記:N-[2-(methanesulfonyl)phenyl]acetamide
組成式:C9 H11 N O3 S
SMILES:O=S(C)(=O)c1ccccc1NC(C)=O
InChi:InChI=1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
定義日:2023-06-23
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:N-[2-(methanesulfonyl)phenyl]acetamide
ZFJ
ZFJ
表記:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
組成式:C22 H27 N
SMILES:CCN(CC)c1ccc2c3ccc(cc3C(C)(C)c2c1)C=CC
InChi:InChI=1S/C22H27N/c1-6-9-16-10-12-18-19-13-11-17(23(7-2)8-3)15-21(19)22(4,5)20(18)14-16/h6,9-15H,7-8H2,1-5H3/b9-6+
定義日:2021-04-16
最終更新日:2024-09-27
公開日:2022-01-12
識別子（ID）:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
WKE
WKE
表記:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
組成式:C11 H20 N2 O7
SMILES:C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO
InChi:InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1
定義日:2023-05-17
最終更新日:2024-09-27
公開日:2024-04-03
識別子（ID）:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
YCV
YCV
表記:2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
組成式:C19 H19 N3 O4
SMILES:COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]ncc23
InChi:InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)
定義日:2021-02-22
最終更新日:2024-09-27
公開日:2021-11-10
識別子（ID）:2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
ZFP
ZFP
表記:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
組成式:C17 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
定義日:2021-04-17
最終更新日:2024-09-27
公開日:2022-01-12
識別子（ID）:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
I7H
I7H
表記:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
組成式:C31 H31 Cl F N5 O3
SMILES:Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F
InChi:InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1
別名:(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
定義日:2022-01-20
最終更新日:2024-09-27
公開日:2022-08-03
識別子（ID）:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
K9P
K9P
表記:1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
組成式:C19 H23 N O2
SMILES:CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
InChi:InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1
定義日:2015-08-11
最終更新日:2024-09-27
公開日:2015-08-26
識別子（ID）:1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
LHC
LHC
表記:(2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid
組成式:C8 H12 N4 O3
SMILES:O=C1N=C(C=CN1CCC(C(=O)O)N)N
InChi:InChI=1S/C8H12N4O3/c9-5(7(13)14)1-3-12-4-2-6(10)11-8(12)15/h2,4-5H,1,3,9H2,(H,13,14)(H2,10,11,15)/t5-/m0/s1
定義日:2008-02-12
最終更新日:2024-09-27
識別子（ID）:(2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid
L3O
L3O
表記:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
組成式:C7 H15 N O3
SMILES:O=C(O)C(O)C(N)CC(C)C
InChi:InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
定義日:2009-05-03
最終更新日:2024-09-27
識別子（ID）:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
I7I
I7I
表記:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
組成式:C37 H47 N9 O17 P2
SMILES:CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7
InChi:InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1
定義日:2022-02-17
最終更新日:2024-09-27
公開日:2022-11-16
識別子（ID）:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
JGC
JGC
表記:Flavin mononucleotide (semi-quinone intermediate)
組成式:C17 H23 N4 O9 P
SMILES:Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
InChi:InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1
別名:[(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
定義日:2022-04-27
最終更新日:2024-09-27
公開日:2023-05-24
識別子（ID）:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
K9Q
K9Q
表記:(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C20 H25 N3 O2
SMILES:NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
InChi:InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1
定義日:2019-05-08
最終更新日:2024-09-27
公開日:2019-08-28
識別子（ID）:(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide

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