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VZB
VZB
表記:(1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C23 H37 N3 O5
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COC1CCCCC1
InChi:InChI=1S/C23H37N3O5/c1-23(2)17-11-26(18(28)13-31-16-6-4-3-5-7-16)20(19(17)23)22(30)25-15(12-27)10-14-8-9-24-21(14)29/h14-17,19-20,27H,3-13H2,1-2H3,(H,24,29)(H,25,30)/t14-,15+,17-,19-,20-/m0/s1
別名:MPI64
定義日:2023-09-20
最終更新日:2024-09-27
公開日:2024-09-25
識別子（ID）:(1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
V4N
V4N
表記:(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
組成式:C14 H8 Cl N O5
SMILES:[O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2cccc(Cl)c2
InChi:InChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H
定義日:2021-04-12
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
TX6
TX6
表記:(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
組成式:C17 H21 N3 O2
SMILES:N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
定義日:2015-08-20
最終更新日:2024-09-27
公開日:2016-08-10
識別子（ID）:(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
XAG
XAG
表記:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C13 H28 N3 O7 P S
SMILES:CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
InChi:InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1
定義日:2020-12-07
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
WWB
WWB
表記:5-(3-methylbut-2-en-1-yl)-L-tryptophan
組成式:C16 H20 N2 O2
SMILES:O=C(O)C(N)Cc1c[NH]c2ccc(cc21)CC=C(/C)C
InChi:InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-15-13(7-11)12(9-18-15)8-14(17)16(19)20/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
定義日:2023-10-16
最終更新日:2024-09-27
公開日:2024-09-25
識別子（ID）:5-(3-methylbut-2-en-1-yl)-L-tryptophan
PVN
PVN
表記:PHYCOVIOLOBILIN
組成式:C33 H40 N4 O6
SMILES:CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1
別名:Phycoviolobilin, bound form
定義日:2006-11-02
最終更新日:2024-09-27
識別子（ID）:3-[5-[[(2R)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
IIC
IIC
表記:4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
組成式:C11 H15 N5 O4
SMILES:O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2cncn2
InChi:InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-5-ylmethyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid
PVO
PVO
表記:2,2-bis(oxidanyl)propanoic acid
組成式:C3 H6 O4
SMILES:CC(O)(O)C(O)=O
InChi:InChI=1S/C3H6O4/c1-3(6,7)2(4)5/h6-7H,1H3,(H,4,5)
定義日:2016-08-23
最終更新日:2024-09-27
公開日:2017-09-13
識別子（ID）:2,2-bis(oxidanyl)propanoic acid
AVU
AVU
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
組成式:C15 H22 F N5 O12 P2
SMILES:FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
別名:arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR
定義日:2009-07-14
最終更新日:2024-09-27
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
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
LD5
LD5
表記:4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
組成式:C13 H12 N6 O2 S
SMILES:N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
InChi:InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)
定義日:2019-08-05
最終更新日:2024-09-27
公開日:2020-06-17
識別子（ID）:4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
V4T
V4T
表記:1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2
組成式:C24 H21 Cl F2 N4 O3
SMILES:C[CH]1CN2[CH](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C
InChi:InChI=1S/C24H21ClF2N4O3/c1-3-16(33)30-10-13-7-8-34-23-19-22(28-11-29-24(19)31(13)9-12(30)2)21(27)18(20(23)25)17-14(26)5-4-6-15(17)32/h3-6,11-13,32H,1,7-10H2,2H3/t12-,13+/m1/s1
別名:146250992
定義日:2021-04-12
最終更新日:2024-09-27
公開日:2022-04-20
Z
Z
表記:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE
組成式:C9 H13 N2 O7 P
SMILES:O=C1N=CC=CN1C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1
別名:2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
定義日:2002-09-09
最終更新日:2024-09-27
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one
XQQ
XQQ
表記:4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
組成式:C26 H25 N7 O2
SMILES:O=C(C=CC)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N
InChi:InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1
別名:4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
定義日:2022-12-05
最終更新日:2024-09-27
公開日:2023-07-05
識別子（ID）:4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
AVY
AVY
表記:(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C31 H48 N4 O10 S
SMILES:C(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O
InChi:InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1
別名:bound form
定義日:2017-07-28
最終更新日:2024-09-27
公開日:2018-04-04
識別子（ID）:(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
JR7
JR7
表記:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
組成式:C12 H11 Cl N2 O S
SMILES:C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
InChi:InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
定義日:2018-09-18
最終更新日:2024-09-27
公開日:2019-02-20
識別子（ID）:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
KZG
KZG
表記:{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}aceti c acid
組成式:C14 H14 I N3 O4 S
SMILES:NC(CS)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(c(cc2)O)I
InChi:InChI=1S/C14H14IN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/b10-4-/t9-/m0/s1
別名:CHROMOPHORE (CYS-TYR-GLY)3-I
定義日:2019-01-28
最終更新日:2024-09-27
公開日:2019-06-12
識別子（ID）:{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
PVS
PVS
表記:(ethenylsulfonyl)benzene
組成式:C8 H8 O2 S
SMILES:ethenyl phenyl sulfone
InChi:InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
別名:Phenyl Vinyl Sulphone
定義日:2008-07-15
最終更新日:2024-09-27
識別子（ID）:(ethenylsulfonyl)benzene
QAO
QAO
表記:2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
組成式:C23 H19 Cl2 F6 N3 O2 S
SMILES:FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
InChi:InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
定義日:2022-06-03
最終更新日:2024-09-27
公開日:2023-06-07
識別子（ID）:2,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
JBY
JBY
表記:(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
組成式:C14 H15 N3 O4
SMILES:C1(=NC(C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN
InChi:InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1
別名:Gly-Ala-Try Chromophore
定義日:2018-08-29
最終更新日:2024-09-27
公開日:2019-03-13
識別子（ID）:(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
Y7G
Y7G
表記:(1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C22 H37 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1
定義日:2021-02-09
最終更新日:2024-09-27
公開日:2021-02-17
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
WFZ
WFZ
表記:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
組成式:C16 H12 N4 O4 S2
SMILES:COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C
InChi:InChI=1S/C16H12N4O4S2/c1-7(17)13-19-10(5-25-13)12-8(15(21)22)3-4-9(18-12)14-20-11(6-26-14)16(23)24-2/h3-6H,1,17H2,2H3,(H,21,22)
定義日:2023-10-03
最終更新日:2024-09-27
公開日:2024-03-27
識別子（ID）:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
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
YNM
YNM
表記:N-METHYL-L-TYROSINE
組成式:C10 H13 N O3
SMILES:O=C(O)C(NC)Cc1ccc(O)cc1
InChi:InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
定義日:2009-09-03
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-tyrosine
WG0
WG0
表記:[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
組成式:C19 H17 Cl N4 O2 S
SMILES:O=C(O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21
InChi:InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
定義日:2022-09-07
最終更新日:2024-09-27
公開日:2023-10-04
識別子（ID）:[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid

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件を2024-11-13に公開中

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