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9ES
9ES
表記:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
組成式:C29 H36 Cl2 N8 O4
SMILES:C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC
InChi:InChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)
定義日:2017-05-01
最終更新日:2024-09-27
公開日:2017-05-24
識別子（ID）:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
LTN
LTN
表記:L-TRYPTOPHANAMIDE
組成式:C11 H13 N3 O
SMILES:O=C(N)C(N)Cc2c1ccccc1nc2
InChi:InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
定義日:2002-08-08
最終更新日:2024-09-27
識別子（ID）:L-tryptophanamide
LTU
LTU
表記:2-Amino-3-hydroxy-3-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]propanoic acid
組成式:C16 H20 N2 O4
SMILES:CC(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)c3ccccc23
InChi:InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13+,14-/m1/s1
別名:(2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid
定義日:2022-07-12
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:(2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid
9GI
9GI
表記:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
組成式:C33 H51 N5 O7
SMILES:CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
InChi:InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1
定義日:2021-10-13
最終更新日:2024-09-27
公開日:2023-04-12
識別子（ID）:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
LV8
LV8
表記:(2~{S})-3-acetamido-2-azanyl-propanoic acid
組成式:C5 H10 N2 O3
SMILES:CC(=O)NC[CH](N)C(O)=O
InChi:InChI=1S/C5H10N2O3/c1-3(8)7-2-4(6)5(9)10/h4H,2,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
定義日:2019-09-13
最終更新日:2024-09-27
公開日:2019-10-30
識別子（ID）:(2~{S})-3-acetamido-2-azanyl-propanoic acid
9HA
9HA
表記:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
組成式:C30 H47 N5 O7
SMILES:CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1
定義日:2021-10-13
最終更新日:2024-09-27
公開日:2023-04-12
識別子（ID）:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
LVX
LVX
表記:(1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide
組成式:C25 H32 F2 N4 O5 S
SMILES:COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3
InChi:InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1
定義日:2022-12-08
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:(1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide
LW8
LW8
表記:trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
組成式:C9 H16 N3 O2 S
SMILES:C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
InChi:InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
定義日:2019-08-30
最終更新日:2024-09-27
公開日:2020-08-26
識別子（ID）:trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
9IJ
9IJ
表記:2-cyano-L-phenylalanine
組成式:C10 H10 N2 O2
SMILES:NC(Cc1ccccc1C#N)C(=O)O
InChi:InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
定義日:2021-10-18
最終更新日:2024-09-27
公開日:2022-05-11
識別子（ID）:2-cyano-L-phenylalanine
LWI
LWI
表記:2-(aminomethyl)-L-phenylalanine
組成式:C10 H14 N2 O2
SMILES:NC(Cc1ccccc1CN)C(O)=O
InChi:InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1
定義日:2020-06-09
最終更新日:2024-09-27
公開日:2021-03-31
識別子（ID）:2-(aminomethyl)-L-phenylalanine
9IX
9IX
表記:2-methyl-5-(propan-2-yl)benzene-1,4-diol
組成式:C10 H14 O2
SMILES:CC(C)c1cc(O)c(C)cc1O
InChi:InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3
別名:Thymoquinone
定義日:2021-10-18
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:2-methyl-5-(propan-2-yl)benzene-1,4-diol
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:2024-09-27
公開日:2020-08-05
識別子（ID）:3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
9J1
9J1
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
組成式:C28 H26 N4 O5
SMILES:N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N
InChi:InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)
定義日:2017-05-12
最終更新日:2024-09-27
公開日:2017-08-23
識別子（ID）:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
LYV
LYV
表記:O-phosphono-L-seryl-N-[(3S)-3-amino-3-carboxypropyl]glycinamide
組成式:C9 H19 N4 O8 P
SMILES:O=P(OCC(C(=O)NCC(=O)NCCC(C(=O)O)N)N)(O)O
InChi:InChI=1S/C9H19N4O8P/c10-5(9(16)17)1-2-12-7(14)3-13-8(15)6(11)4-21-22(18,19)20/h5-6H,1-4,10-11H2,(H,12,14)(H,13,15)(H,16,17)(H2,18,19,20)/t5-,6-/m0/s1
定義日:2013-12-06
最終更新日:2024-09-27
公開日:2014-12-03
識別子（ID）:O-phosphono-L-seryl-N-[(3S)-3-amino-3-carboxypropyl]glycinamide
LYX
LYX
表記:N''-(2-COENZYME A)-PROPANOYL-LYSINE
組成式:C30 H52 N9 O19 P3 S
SMILES:O=C(O)C(N)CCCCNC(=O)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:InChI=1S/C30H52N9O19P3S/c1-16(26(43)34-8-5-4-6-17(31)29(45)46)62-11-10-33-19(40)7-9-35-27(44)23(42)30(2,3)13-55-61(52,53)58-60(50,51)54-12-18-22(57-59(47,48)49)21(41)28(56-18)39-15-38-20-24(32)36-14-37-25(20)39/h14-18,21-23,28,41-42H,4-13,31H2,1-3H3,(H,33,40)(H,34,43)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/t16-,17-,18+,21+,22+,23-,28+/m0/s1
定義日:2002-07-22
最終更新日:2024-09-27
識別子（ID）:(3S,5R,9R,19S,26S)-26-amino-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,19-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
M0H
M0H
表記:S-(HYDROXYMETHYL)-L-CYSTEINE
組成式:C4 H9 N O3 S
SMILES:O=C(O)C(N)CSCO
InChi:InChI=1S/C4H9NO3S/c5-3(4(7)8)1-9-2-6/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
定義日:2007-04-30
最終更新日:2024-09-27
識別子（ID）:S-(hydroxymethyl)-L-cysteine
M1N
M1N
表記:(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
組成式:C23 H32 B N3 O5
SMILES:O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
InChi:InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
別名:N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
定義日:2006-01-10
最終更新日:2024-09-27
識別子（ID）:[(1R)-3-methyl-1-({(2R)-2-[(morpholin-4-ylcarbonyl)amino]-3-naphthalen-1-ylpropanoyl}amino)butyl]boronic acid (non-preferred name)
M1R
M1R
表記:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C30 H38 N6 O2
SMILES:c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
定義日:2019-10-31
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
9O2
9O2
表記:~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
組成式:C25 H25 N5 O
SMILES:CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
InChi:InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)
定義日:2017-06-15
最終更新日:2024-09-27
公開日:2017-09-06
識別子（ID）:~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
M1V
M1V
表記:mesobiliverdin IX(alpha)
組成式:C33 H38 N4 O6
SMILES:CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
定義日:2013-07-31
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(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
M1X
M1X
表記:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
組成式:C32 H37 Cl F N7 O2
SMILES:n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
定義日:2019-11-01
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
M2L
M2L
表記:(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid
組成式:C7 H16 N2 O2 S
SMILES:O=C(O)C(N)CSCCN(C)C
InChi:InChI=1S/C7H16N2O2S/c1-9(2)3-4-12-5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m0/s1
定義日:2008-04-09
最終更新日:2024-09-27
識別子（ID）:S-[2-(dimethylamino)ethyl]-L-cysteine
9OW
9OW
表記:3-selanyl-L-alaninamide
組成式:C3 H8 N2 O Se
SMILES:NC(=O)C(N)C[SeH]
InChi:InChI=1S/C3H8N2OSe/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1
定義日:2021-10-21
最終更新日:2024-09-27
公開日:2022-03-16
識別子（ID）:3-selanyl-L-alaninamide
M40
M40
表記:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H35 N3 O8 S
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3
InChi:InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1
定義日:2014-12-18
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
9R4
9R4
表記:D-gamma-glutamyl-2-methyl-L-alanine
組成式:C9 H16 N2 O5
SMILES:NC(CCC(NC(C)(C(O)=O)C)=O)C(O)=O
InChi:InChI=1S/C9H16N2O5/c1-9(2,8(15)16)11-6(12)4-3-5(10)7(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-/m1/s1
定義日:2017-06-01
最終更新日:2024-09-27
公開日:2017-11-15
識別子（ID）:D-gamma-glutamyl-2-methyl-L-alanine

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