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V1E
V1E
表記:~{N},~{N},4-trimethylbenzenesulfonamide
組成式:C9 H13 N O2 S
SMILES:CN(C)[S](=O)(=O)c1ccc(C)cc1
InChi:InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
定義日:2021-04-06
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:~{N},~{N},4-trimethylbenzenesulfonamide
XYC
XYC
表記:(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
組成式:C8 H15 N O2
SMILES:N[CH](CC1CCCC1)C(O)=O
InChi:InChI=1S/C8H15NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
定義日:2016-06-10
最終更新日:2024-09-27
公開日:2017-05-31
識別子（ID）:(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
Z82
Z82
表記:4-bromobenzoic acid
組成式:C7 H5 Br O2
SMILES:OC(=O)c1ccc(Br)cc1
InChi:InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
定義日:2010-01-26
最終更新日:2024-09-27
識別子（ID）:4-bromobenzoic acid
ND7
ND7
表記:5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
組成式:C10 H15 N6 O6 P
SMILES:OP(OCC3C(C(O)C(n1cnc2c1ncnc2N)O3)O)(=O)N
InChi:InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
定義日:2019-05-10
最終更新日:2024-09-27
公開日:2019-05-22
識別子（ID）:5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
ZRA
ZRA
表記:BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE
組成式:C18 H28 F N5 O4
SMILES:FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
InChi:InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
別名:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
O6H
O6H
表記:2,4,6-trimethyl-L-phenylalanine
組成式:C12 H17 N O2
SMILES:Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1
InChi:InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
別名:(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
定義日:2020-02-13
最終更新日:2024-09-27
公開日:2021-01-27
識別子（ID）:(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanoic acid
LQW
LQW
表記:~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide
組成式:C14 H12 Cl N O Se
SMILES:Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1
InChi:InChI=1S/C14H12ClNOSe/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)18/h1-8,18H,9H2,(H,16,17)
定義日:2019-09-02
最終更新日:2024-09-27
公開日:2020-03-18
識別子（ID）:~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide
VGX
VGX
表記:4-hydroxy-2-oxobutanoic acid
組成式:C4 H6 O4
SMILES:C(CC(=O)C(O)=O)O
InChi:InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
定義日:2016-08-03
最終更新日:2024-09-27
公開日:2016-09-14
識別子（ID）:4-hydroxy-2-oxobutanoic acid
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
V1H
V1H
表記:3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
組成式:C11 H15 N O3 S
SMILES:COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(8-12)15-2/h3-6,10H,7-8H2,1-2H3
定義日:2021-04-06
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
ND9
ND9
表記:N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
組成式:C21 H30 Cl N3 O3
SMILES:N[CH]1CC[C](CC1)(Oc2ccccc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:InChI=1S/C21H30ClN3O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-6-17(23)7-11-21)28-18-4-2-1-3-5-18/h1-5,16-17H,6-15,23H2,(H,24,26)/t17-,21-
定義日:2022-08-17
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:~{N}-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
XYF
XYF
表記:5(R)-fluoro-beta-D-xylopyranose
組成式:C5 H8 F O5
SMILES:[O-]C1OC(F)C(O)C(O)C1O
InChi:InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1
別名:5(R)-fluoro-beta-D-xylose
定義日:2004-10-23
最終更新日:2024-09-27
識別子（ID）:(2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name)
R1W
R1W
表記:~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
組成式:C28 H30 Cl N5 O
SMILES:CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
InChi:InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35)
定義日:2020-08-25
最終更新日:2024-09-27
公開日:2022-02-23
識別子（ID）:~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
PTX
PTX
表記:{[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID
組成式:C7 H11 N4 O5 P S
SMILES:O=P(O)(O)CNC(=O)C(=NOC)/c1nc(sc1)N
InChi:InChI=1S/C7H11N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/b11-5-
定義日:2003-11-24
最終更新日:2024-09-27
識別子（ID）:({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid
O6K
O6K
表記:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C31 H41 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1
別名:(S,S,S)-13b
定義日:2020-02-17
最終更新日:2024-09-27
公開日:2020-03-04
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
XYG
XYG
表記:[(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
組成式:C14 H13 N3 O4
SMILES:O=C1C(N=C(C(=[N@H])C)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+
別名:CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
定義日:2006-11-16
最終更新日:2024-09-27
識別子（ID）:{(4Z)-2-[(1E)-ethanimidoyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
O6L
O6L
表記:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
組成式:C20 H26 Cl2 N2 O3
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc(Cl)cc3
InChi:InChI=1S/C20H26Cl2N2O3/c21-13-18(25)23-14-15-7-11-24(12-8-15)19(26)20(9-1-2-10-20)27-17-5-3-16(22)4-6-17/h3-6,15H,1-2,7-14H2,(H,23,25)
定義日:2022-08-30
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
ZRF
ZRF
表記:2-[(4E)-2-[(1S)-1-aminoethyl]-4-(hydroxymethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
組成式:C8 H11 N3 O4
SMILES:C[CH](N)C1=NC(=CO)C(=O)N1CC(O)=O
InChi:InChI=1S/C8H11N3O4/c1-4(9)7-10-5(3-12)8(15)11(7)2-6(13)14/h3-4,12H,2,9H2,1H3,(H,13,14)/b5-3+/t4-/m0/s1
別名:2-[(4~{E})-2-(1-azanylethyl)-5-oxidanylidene-4-(oxidanylmethylidene)imidazol-1-yl]ethanoic acid
定義日:2024-01-22
最終更新日:2024-09-27
公開日:2024-06-26
識別子（ID）:2-[(4~{E})-2-(1-azanylethyl)-5-oxidanylidene-4-(oxidanylmethylidene)imidazol-1-yl]ethanoic acid
PTY
PTY
表記:PHOSPHATIDYLETHANOLAMINE
組成式:C40 H80 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
InChi:InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
定義日:2002-04-01
最終更新日:2024-09-27
識別子（ID）:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate
V1K
V1K
表記:2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
組成式:C15 H13 Cl N2 O3 S
SMILES:COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3
InChi:InChI=1S/C15H13ClN2O3S/c1-10-3-6-12(7-4-10)22(19,20)18-14-9-11(21-2)5-8-13(14)17-15(18)16/h3-9H,1-2H3
定義日:2021-04-06
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
NDD
NDD
表記:2,6-DICARBOXYNAPHTHALENE
組成式:C12 H8 O4
SMILES:O=C(O)c1ccc2c(c1)ccc(C(=O)O)c2
InChi:InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:naphthalene-2,6-dicarboxylic acid
YOZ
YOZ
表記:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
組成式:C12 H22 N4 O3
SMILES:OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
別名:Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
定義日:2023-02-15
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
T29
T29
表記:TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
組成式:C22 H34 B N5 O5 S
SMILES:O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide
1LB
1LB
表記:(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
組成式:C11 H10 N4 O
SMILES:N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
InChi:InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1
定義日:2013-03-18
最終更新日:2024-09-27
公開日:2013-04-10
識別子（ID）:(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
NRG
NRG
表記:N-OMEGA-NITRO-L-ARGININE
組成式:C6 H13 N5 O4
SMILES:[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N
InChi:InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
別名:NNA
定義日:1999-07-28
最終更新日:2024-09-27
識別子（ID）:N~5~-(N-nitrocarbamimidoyl)-L-ornithine

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