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XY5
XY5
表記:2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
組成式:C16 H16 N4 O2
SMILES:Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1
InChi:InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19-
定義日:2018-11-27
最終更新日:2024-09-27
公開日:2019-02-06
識別子（ID）:2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid
PTM
PTM
表記:ALPHA-METHYL-O-PHOSPHOTYROSINE
組成式:C10 H14 N O6 P
SMILES:O=P(Oc1ccc(cc1)CC(C(=O)O)(N)C)(O)O
InChi:InChI=1S/C10H14NO6P/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17-18(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H2,14,15,16)/t10-/m0/s1
定義日:2001-09-19
最終更新日:2024-09-27
識別子（ID）:alpha-methyl-O-phosphono-L-tyrosine
T1V
T1V
表記:1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C10 H14 N2 O3 S2
SMILES:N1(CCN(CC1)C(C)=O)S(c2cccs2)(=O)=O
InChi:InChI=1S/C10H14N2O3S2/c1-9(13)11-4-6-12(7-5-11)17(14,15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ND1
ND1
表記:(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide
組成式:C30 H29 F4 N5 O2
SMILES:c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4
InChi:InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24-
定義日:2019-05-10
最終更新日:2024-09-27
公開日:2019-06-19
識別子（ID）:(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide
LQN
LQN
表記:2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide
組成式:C20 H14 F3 N O Se
SMILES:FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2
InChi:InChI=1S/C20H14F3NOSe/c21-20(22,23)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24-19(25)17-6-1-2-7-18(17)26/h1-12,26H,(H,24,25)
定義日:2019-09-02
最終更新日:2024-09-27
公開日:2020-03-18
識別子（ID）:2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide
T1X
T1X
表記:7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C30 H33 F2 N5 O5 S
SMILES:COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1
InChi:InChI=1S/C30H33F2N5O5S/c1-14(2)11-20(36-29(41)21-13-16-22(42-3)8-7-18(32)24(16)34-21)28(40)35-19(12-15-9-10-33-27(15)39)26(38)30-37-25-17(31)5-4-6-23(25)43-30/h4-8,13-15,19-20,26,34,38H,9-12H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t15-,19-,20-,26-/m0/s1
定義日:2022-07-15
最終更新日:2024-09-27
公開日:2022-08-24
識別子（ID）:7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
T1Y
T1Y
表記:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C12 H15 F N2 O3 S
SMILES:N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C
InChi:InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
O6C
O6C
表記:1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
組成式:C22 H34 Cl N3 O3 S2
SMILES:CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
InChi:InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27)
定義日:2022-08-30
最終更新日:2024-09-27
公開日:2023-04-26
識別子（ID）:1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
S8E
S8E
表記:5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
組成式:C9 H19 Br N5 O4 P
SMILES:CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
InChi:InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1
定義日:2020-11-11
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
V1A
V1A
表記:S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
組成式:C8 H15 N2 O3 S2
SMILES:ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C
InChi:InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3
定義日:2009-11-09
最終更新日:2024-09-27
識別子（ID）:S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
X5V
X5V
表記:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
組成式:C17 H16 N2 O8
SMILES:Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
定義日:2022-10-31
最終更新日:2024-09-27
公開日:2023-02-08
識別子（ID）:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
YBH
YBH
表記:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
組成式:C29 H28 N4 O6 S
SMILES:O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
定義日:2004-01-09
最終更新日:2024-09-27
識別子（ID）:(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
RTY
RTY
表記:4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
組成式:C14 H20 Br N O4
SMILES:BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1
InChi:InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1
定義日:2009-07-01
最終更新日:2024-09-27
識別子（ID）:4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
R1R
R1R
表記:[2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium
組成式:C32 H49 F N7 O5 S2
SMILES:CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F
InChi:InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1
定義日:2022-11-22
最終更新日:2024-09-27
公開日:2023-05-24
識別子（ID）:[2-[2-[[1-[4-[(1~{S})-1-[[5-fluoranyl-4-[(4~{S})-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium
YOP
YOP
表記:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
組成式:C8 H12 N2 O2
SMILES:O=C1NC=CC=C1CC(N)CO
InChi:InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
定義日:2021-03-17
最終更新日:2024-09-27
公開日:2021-08-25
識別子（ID）:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one
O6E
O6E
表記:3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
組成式:C33 H38 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
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/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
定義日:2020-02-13
最終更新日:2024-09-27
公開日:2020-05-06
識別子（ID）:3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Z7Z
Z7Z
表記:biphenyl-4-carboxylic acid
組成式:C13 H10 O2
SMILES:O=C(O)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
定義日:2012-12-17
最終更新日:2024-09-27
公開日:2021-09-01
識別子（ID）:biphenyl-4-carboxylic acid
V1C
V1C
表記:(2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
組成式:C16 H21 N3 O2
SMILES:CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)cc2
InChi:InChI=1S/C16H21N3O2/c1-11(2)9-19-10-14(8-18-19)13-5-3-12(4-6-13)7-15(17)16(20)21/h3-6,8,10-11,15H,7,9,17H2,1-2H3,(H,20,21)/t15-/m0/s1
定義日:2023-07-03
最終更新日:2024-09-27
公開日:2023-11-01
識別子（ID）:(2~{S})-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
5OW
5OW
表記:(2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid
組成式:C17 H27 N4 O9 P S
SMILES:Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[CH](N)C(O)=O)=N[CH](CS)C(O)=O
InChi:InChI=1S/C17H27N4O9PS/c1-9-14(22)13(10(6-20-9)7-30-31(27,28)29)15(21-12(8-32)17(25)26)19-5-3-2-4-11(18)16(23)24/h6,11-12,22,32H,2-5,7-8,18H2,1H3,(H,19,21)(H,23,24)(H,25,26)(H2,27,28,29)/t11-,12-/m0/s1
定義日:2015-10-30
最終更新日:2024-09-27
公開日:2016-11-09
識別子（ID）:(2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid
NR6
NR6
表記:2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
組成式:C18 H22 Cl2 N2 O3
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
InChi:InChI=1S/C18H22Cl2N2O3/c19-11-16(23)21-12-13-5-9-22(10-6-13)17(24)18(7-8-18)25-15-3-1-14(20)2-4-15/h1-4,13H,5-12H2,(H,21,23)
定義日:2022-08-17
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)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
S8H
S8H
表記:(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
組成式:C13 H23 N3 O6 S
SMILES:CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
InChi:InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1
定義日:2020-11-11
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
YBJ
YBJ
表記:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
組成式:C7 H15 N O3
SMILES:CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
別名:L-actinosamine
定義日:2021-02-16
最終更新日:2024-09-27
公開日:2022-12-07
識別子（ID）:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
5OX
5OX
表記:(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
組成式:C23 H34 O3
SMILES:O=C(O)CCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCC=C/CC
InChi:InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,17-16+
定義日:2014-11-26
最終更新日:2024-09-27
公開日:2015-04-08
識別子（ID）:(7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaenoic acid
VVI
VVI
表記:1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
組成式:C21 H17 Br Cl2 N6 O4
SMILES:COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)C#N
InChi:InChI=1S/C21H17BrCl2N6O4/c1-10(19-13(23)7-26-8-14(19)24)34-16-4-18(27-6-11(16)5-25)29-21(32)30-20-17(33-2)3-12(22)15(9-31)28-20/h3-4,6-8,10,31H,9H2,1-2H3,(H2,27,28,29,30,32)/t10-/m1/s1
定義日:2023-08-22
最終更新日:2024-09-27
公開日:2024-07-31
識別子（ID）:1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
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

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