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WYR
WYR
表記:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide
組成式:C34 H46 F N5 O7
SMILES:Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
InChi:InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1
別名:GSK3487016A
定義日:2023-10-17
最終更新日:2024-09-27
公開日:2024-02-14
識別子（ID）:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide
SUU
SUU
表記:(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
組成式:C16 H13 N5 O
SMILES:NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
定義日:2022-07-11
最終更新日:2024-09-27
公開日:2022-08-31
識別子（ID）:(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
QUK
QUK
表記:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
組成式:C13 H15 N3 O3
SMILES:NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
定義日:2016-05-24
最終更新日:2024-09-27
公開日:2017-03-01
識別子（ID）:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
UU5
UU5
表記:(2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
組成式:C6 H10 N2 O4
SMILES:O=C(O)C(N)CCNC(=O)C=O
InChi:InChI=1S/C6H10N2O4/c7-4(6(11)12)1-2-8-5(10)3-9/h3-4H,1-2,7H2,(H,8,10)(H,11,12)/t4-/m0/s1
定義日:2012-11-12
最終更新日:2024-09-27
公開日:2013-08-21
識別子（ID）:(2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
ZZC
ZZC
表記:[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
組成式:C15 H21 N5 O13 P2
SMILES:CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1
定義日:2009-07-23
最終更新日:2024-09-27
識別子（ID）:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate
MCR
MCR
表記:SULFANYLACETIC ACID
組成式:C2 H4 O2 S
SMILES:O=C(O)CS
InChi:InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
別名:MERCAPTOACETIC ACID
定義日:2003-02-12
最終更新日:2024-09-27
識別子（ID）:sulfanylacetic acid
S1B
S1B
表記:4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
組成式:C15 H19 B N2 O4
SMILES:CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
InChi:InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
別名:1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
定義日:2020-11-04
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
QUM
QUM
表記:QUINACRINE MUSTARD
組成式:C23 H28 Cl3 N3 O
SMILES:ClCCN(CCCl)CCCC(/N=C2c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
InChi:InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
別名:N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
定義日:2002-04-04
最終更新日:2024-09-27
識別子（ID）:(4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine
XQV
XQV
表記:N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
組成式:C21 H19 N5 O
SMILES:c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
InChi:InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)
定義日:2021-01-06
最終更新日:2024-09-27
公開日:2021-04-14
識別子（ID）:N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
MCS
MCS
表記:MALONYL CYSTEINE
組成式:C6 H9 N O5 S
SMILES:O=C(O)C(N)CSC(=O)CC(=O)O
InChi:InChI=1S/C6H9NO5S/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
定義日:2007-02-02
最終更新日:2024-09-27
識別子（ID）:S-(carboxyacetyl)-L-cysteine
V9M
V9M
表記:(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
組成式:C15 H32 N O2
SMILES:C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O
InChi:InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1
定義日:2020-07-21
最終更新日:2024-09-27
公開日:2020-09-16
識別子（ID）:(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
YV6
YV6
表記:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
組成式:C24 H36 N4 O6 S
SMILES:O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
InChi:InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
定義日:2023-02-22
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
MCT
MCT
表記:4-METHYLCATECHOL
組成式:C7 H8 O2
SMILES:Oc1ccc(cc1O)C
InChi:InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
別名:4-METHYL-1,2-BENZENEDIOL
定義日:1999-12-17
最終更新日:2024-09-27
識別子（ID）:4-methylbenzene-1,2-diol
Y4D
Y4D
表記:(1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C24 H41 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23+/m0/s1
定義日:2021-02-03
最終更新日:2024-09-27
公開日:2021-02-17
識別子（ID）:(1~{R},2~{S})-2-[[(2~{S})-2-[[(1~{S},5~{R})-3-bicyclo[3.3.1]nonanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
YV7
YV7
表記:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
組成式:C29 H37 F N4 O5
SMILES:Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-20-8-10-22(30)11-9-20)34-28(37)24(31)16-19-6-4-3-5-7-19/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1
定義日:2021-04-01
最終更新日:2024-09-27
公開日:2022-10-12
識別子（ID）:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
NZ6
NZ6
表記:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:C27 H28 Cl N5 O
SMILES:CCC(=O)N1CC2(CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6[nH]ncc56)C1
InChi:InChI=1S/C27H28ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,29,30)
別名:[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
定義日:2022-08-25
最終更新日:2024-09-27
公開日:2022-12-07
識別子（ID）:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
VOD
VOD
表記:(4-VINYLPHENYL)METHANESULFONIC ACID
組成式:C9 H10 O3 S
SMILES:O=S(=O)(O)Cc1ccc(cc1)C=C
InChi:InChI=1S/C9H10O3S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h2-6H,1,7H2,(H,10,11,12)
定義日:2014-05-09
最終更新日:2024-09-27
公開日:2015-10-07
識別子（ID）:(4-ethenylphenyl)methanesulfonic acid
S1E
S1E
表記:N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
組成式:C22 H20 B N O3
SMILES:OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
別名:1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
定義日:2020-11-05
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide
5I1
5I1
表記:N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
組成式:C30 H34 Cl N7 O2
SMILES:CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
InChi:InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1
定義日:2015-08-17
最終更新日:2024-09-27
公開日:2016-06-15
識別子（ID）:N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
XCK
XCK
表記:N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
組成式:C24 H36 N4 O4 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C24H36N4O4S/c1-16(2)12-20(22(30)27-18(14-25)13-17-10-11-26-21(17)29)28-23(31)32-15-24(3,4)33-19-8-6-5-7-9-19/h5-9,14,16-18,20,25H,10-13,15H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/b25-14-/t17-,18-,20-/m0/s1
定義日:2022-11-11
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
RN2
RN2
表記:Calpeptin
組成式:C20 H32 N2 O4
SMILES:CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
InChi:InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
定義日:2020-10-09
最終更新日:2024-09-27
公開日:2020-10-28
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-oxidanylhexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
SV1
SV1
表記:2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
組成式:C17 H17 N O3
SMILES:O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O
InChi:InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
定義日:2012-12-04
最終更新日:2024-09-27
公開日:2013-02-08
識別子（ID）:2-phenylethyl (4-amino-2-formylphenyl)acetate
S1H
S1H
表記:1-HEXADECANOSULFONYL-O-L-SERINE
組成式:C19 H39 N O5 S
SMILES:O=S(=O)(OCC(N)C(=O)O)CCCCCCCCCCCCCCCC
InChi:InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
定義日:2000-10-04
最終更新日:2024-09-27
識別子（ID）:O-(hexadecylsulfonyl)-L-serine
ZZJ
ZZJ
表記:N^2^-methyl-L-alaninamide
組成式:C4 H10 N2 O
SMILES:O=C(N)C(NC)C
InChi:InChI=1S/C4H10N2O/c1-3(6-2)4(5)7/h3,6H,1-2H3,(H2,5,7)/t3-/m0/s1
定義日:2009-09-02
最終更新日:2024-09-27
識別子（ID）:N~2~-methyl-L-alaninamide
MCX
MCX
表記:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H51 N5 O5
SMILES:O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C
InChi:InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1
別名:Boceprevir derivative, bound form
定義日:2010-02-08
最終更新日:2024-09-27
識別子（ID）:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

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件を2025-10-29に公開中

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