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W8P
W8P
表記:N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
組成式:C23 H22 N6 O3 S
SMILES:c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1
定義日:2020-09-30
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
QJY
QJY
表記:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
組成式:C32 H42 F2 N4 O7 S2
SMILES:C5C(OC(=O)NC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(NC(C)C)n2)(=O)=O)O)Cc3cc(F)cc(c3)F)C4C(OCC4)OC5
InChi:InChI=1S/C32H42F2N4O7S2/c1-18(2)16-38(47(41,42)23-5-6-25-29(15-23)46-31(36-25)35-19(3)4)17-27(39)26(13-20-11-21(33)14-22(34)12-20)37-32(40)45-28-8-10-44-30-24(28)7-9-43-30/h5-6,11-12,14-15,18-19,24,26-28,30,39H,7-10,13,16-17H2,1-4H3,(H,35,36)(H,37,40)/t24-,26-,27+,28-,30+/m0/s1
定義日:2019-11-06
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
QK1
QK1
表記:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
組成式:C32 H43 F N4 O7 S2
SMILES:CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O
InChi:InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1
定義日:2019-11-06
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
RFT
RFT
表記:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
組成式:C15 H24 N2 O3 S3
SMILES:C(C(SC(SCCCC)=S)(C)C)(NCCN1C(CCC1=O)=O)=O
InChi:InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)
定義日:2020-05-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
WHV
WHV
表記:(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
組成式:C8 H14 N2 S
SMILES:n1c(C)c(C(NC)C)sc1C
InChi:InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1
定義日:2020-10-30
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
EWR
EWR
表記:(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
組成式:C25 H29 N O4 S
SMILES:CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
InChi:InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
定義日:2020-02-13
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:(2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
Q94
Q94
表記:N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
組成式:C12 H16 N8 O2 S2
SMILES:c3(N1CCC(C1)Nc2nnc(NC(C)=O)s2)sc(nn3)NC(C)=O
InChi:InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m1/s1
定義日:2019-10-04
最終更新日:2020-10-02
公開日:2020-10-07
識別子（ID）:N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
TQ7
TQ7
表記:5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
組成式:C19 H16 Br N O S
SMILES:c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)c3
InChi:InChI=1S/C19H16BrNOS/c1-21(19(22)16-12-13-17(20)23-16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3
定義日:2020-03-26
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
DW9
DW9
表記:2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
組成式:C14 H10 N4 O2 S4
SMILES:Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1
InChi:InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18)
定義日:2019-09-13
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol
QBA
QBA
表記:4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
組成式:C29 H28 O10 S2
SMILES:O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC
InChi:InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
CJA
CJA
表記:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
組成式:C17 H20 N2 O S3
SMILES:c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
InChi:InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
定義日:2017-09-26
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
R74
R74
表記:N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide
組成式:C18 H19 N3 O4 S
SMILES:O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3ccncc3
InChi:InChI=1S/C18H19N3O4S/c22-17(8-13-1-2-15-16(7-13)25-11-24-15)21-14(10-26)18(23)20-9-12-3-5-19-6-4-12/h1-7,14,26H,8-11H2,(H,20,23)(H,21,22)/t14-/m0/s1
定義日:2020-02-04
最終更新日:2020-07-31
公開日:2020-08-05
識別子（ID）:N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide
LWZ
LWZ
表記:3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
組成式:C6 H10 N4 O S2
SMILES:SC(S)CC(=O)NCc1c[nH]nn1
InChi:InChI=1S/C6H10N4OS2/c11-5(1-6(12)13)7-2-4-3-8-10-9-4/h3,6,12-13H,1-2H2,(H,7,11)(H,8,9,10)
定義日:2019-09-25
最終更新日:2020-07-31
公開日:2020-08-05
識別子（ID）:3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
YDR
YDR
表記:6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
組成式:C12 H22 O10 S
SMILES:S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C12H22O10S/c13-1-3-5(14)8(17)10(19)12(22-3)23-2-4-6(15)7(16)9(18)11(20)21-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1
定義日:2011-02-24
最終更新日:2020-07-17
識別子（ID）:6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
TMR
TMR
表記:2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose
組成式:C7 H14 O3 S
SMILES:S(C1C(OC(O)CC1O)C)C
InChi:InChI=1S/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
別名:2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE
定義日:1999-07-08
最終更新日:2020-07-17
識別子（ID）:2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose
SZZ
SZZ
表記:Sinigrin
組成式:C10 H17 N O9 S2
SMILES:OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
定義日:2016-11-16
最終更新日:2020-07-17
公開日:2017-07-05
識別子（ID）:[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{E})-~{N}-sulfooxybut-3-enimidothioate
7K2
7K2
表記:[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside
組成式:C12 H23 N O7 S
SMILES:OC[CH]1O[CH](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C12H23NO7S/c14-3-7-9(17)10(18)11(19)12(20-7)21-4-5-1-13-2-6(15)8(5)16/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-/m1/s1
別名:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy l)oxane-3,4,5-triol
定義日:2016-11-03
最終更新日:2020-07-17
公開日:2017-08-09
識別子（ID）:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy l)oxane-3,4,5-triol
GLT
GLT
表記:5-thio-alpha-D-glucopyranose
組成式:C6 H12 O5 S
SMILES:OC1C(O)C(SC(O)C1O)CO
InChi:InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
別名:5-DEOXY-5-THIO-ALPHA-D-GLUCOSE
定義日:1999-07-08
最終更新日:2020-07-17
識別子（ID）:5-thio-alpha-D-glucopyranose
LKA
LKA
表記:5-thio-alpha-D-mannopyranosylamine
組成式:C6 H13 N O4 S
SMILES:OC1C(O)C(SC(N)C1O)CO
InChi:InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1
別名:5-THIO-A/B-D-MANNOPYRANOSYLAMINE
定義日:2003-10-07
最終更新日:2020-07-17
識別子（ID）:5-thio-alpha-D-mannopyranosylamine
MA2
MA2
表記:4-S-methyl-4-thio-alpha-D-glucopyranose
組成式:C7 H14 O5 S
SMILES:OC1C(SC)C(OC(O)C1O)CO
InChi:InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
別名:4-S-methyl-4-thio-alpha-D-glucose
定義日:1999-07-08
最終更新日:2020-07-17
識別子（ID）:4-S-methyl-4-thio-alpha-D-glucopyranose
NDQ
NDQ
表記:2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
組成式:C12 H19 N4 O8 P2 S
SMILES:COc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
InChi:InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
定義日:2019-11-26
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
94W
94W
表記:6-methoxy-1,3-benzothiazol-2-amine
組成式:C8 H8 N2 O S
SMILES:n1c2ccc(OC)cc2sc1N
InChi:InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
定義日:2014-06-12
最終更新日:2020-06-27
公開日:2014-11-05
識別子（ID）:6-methoxy-1,3-benzothiazol-2-amine
G6R
G6R
表記:N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
組成式:C34 H42 F2 N4 O6 S2
SMILES:c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F
InChi:InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1
定義日:2019-12-31
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
UDR
UDR
表記:(E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate
組成式:C27 H29 N3 O5 S
SMILES:O=C(SC)c1c(OC)c(cc(c1)C(c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C
InChi:InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+
別名:S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methox y-3-methylbenzenecarbothioate
定義日:2009-08-25
最終更新日:2020-06-17
識別子（ID）:S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate
T5X
T5X
表記:2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol
組成式:C17 H30 N4 O15 P3 S
SMILES:O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
InChi:InChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1
別名:D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
定義日:2007-10-25
最終更新日:2020-06-17
識別子（ID）:2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol

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件を2024-08-14に公開中

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