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3BY
3BY
表記:1-methyl-L-proline
組成式:C6 H11 N O2
SMILES:O=C(O)C1CCCN1C
InChi:InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
定義日:2014-07-23
最終更新日:2024-09-27
公開日:2015-07-15
識別子（ID）:1-methyl-L-proline
9HY
9HY
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
組成式:C27 H24 N4 O5
SMILES:CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O
InChi:InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34)
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-methylacetamide
3CF
3CF
表記:3-cyano-L-phenylalanine
組成式:C10 H10 N2 O2
SMILES:O=C(O)C(N)Cc1cccc(C#N)c1
InChi:InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
定義日:2010-09-07
最終更新日:2024-09-27
識別子（ID）:3-cyano-L-phenylalanine
3CT
3CT
表記:3-chloro-L-tyrosine
組成式:C9 H10 Cl N O3
SMILES:Clc1cc(ccc1O)CC(C(=O)O)N
InChi:InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
定義日:2013-12-18
最終更新日:2024-09-27
公開日:2015-08-19
識別子（ID）:3-chloro-L-tyrosine
3CY
3CY
表記:(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
組成式:C31 H34 N4 O9 S
SMILES:O=C(O)CC(C(=O)CSCc1ccccc1)NC(=O)C4N3c2c(cccc2CCC(C3=O)NC(=O)C(NC(=O)C)CC(=O)O)C4
InChi:InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1
定義日:2003-11-24
最終更新日:2024-09-27
識別子（ID）:(3S)-3-[({(2S,5S)-5-[(N-acetyl-L-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid
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
9IN
9IN
表記:N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE
組成式:C32 H49 N5 O8
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2
InChi:InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
別名:(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER
定義日:2005-08-22
最終更新日:2024-09-27
識別子（ID）:N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide
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
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
3DR
3DR
表記:1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
組成式:C5 H11 O6 P
SMILES:O=P(OCC1OCCC1O)(O)O
InChi:InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1
別名:ABASIC DIDEOXYRIBOSE
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
3DS
3DS
表記:(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
組成式:C7 H8 O5
SMILES:O=C1C=C(C(=O)O)CC(O)C1O
InChi:InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
別名:3-dehydroshikimate
定義日:2010-05-27
最終更新日:2024-09-27
識別子（ID）:(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid
9JC
9JC
表記:4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde
組成式:C11 H11 N3 O2
SMILES:NCc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C11H11N3O2/c12-5-6-4-9(11(15)16)14-10-7(6)2-1-3-8(10)13/h1-4H,5,12-13H2,(H,15,16)
定義日:2021-11-15
最終更新日:2024-09-27
公開日:2023-09-27
識別子（ID）:4-(aminomethyl)-8-azanyl-quinoline-2-carboxylic acid
9JK
9JK
表記:~{N}-phenyl-2-sulfanyl-benzamide
組成式:C13 H11 N O S
SMILES:Sc1ccccc1C(=O)Nc2ccccc2
InChi:InChI=1S/C13H11NOS/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
定義日:2017-05-25
最終更新日:2024-09-27
公開日:2018-06-13
識別子（ID）:~{N}-phenyl-2-sulfanyl-benzamide
3E5
3E5
表記:N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
組成式:C35 H52 N4 O6
SMILES:O=C(Nc1ccc(cc1C)C)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
InChi:InChI=1S/C35H52N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-31,40H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-,31-/m0/s1
定義日:2014-08-05
最終更新日:2024-09-27
公開日:2014-08-13
識別子（ID）:N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
9JT
9JT
表記:N-phenyl-2-selanylbenzamide
組成式:C13 H11 N O Se
SMILES:O=C(Nc1ccccc1)c1ccccc1[SeH]
InChi:InChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
別名:~{N}-phenyl-2-selanyl-benzamide
定義日:2017-05-26
最終更新日:2024-09-27
公開日:2018-06-13
識別子（ID）:N-phenyl-2-selanylbenzamide
3EG
3EG
表記:(2S)-2-amino-4,4,4-trifluorobutanoic acid
組成式:C4 H6 F3 N O2
SMILES:FC(F)(F)CC(N)C(=O)O
InChi:InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
定義日:2011-10-13
最終更新日:2024-09-27
識別子（ID）:(2S)-2-amino-4,4,4-trifluorobutanoic acid
9K0
9K0
表記:(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
組成式:C26 H38 O3
SMILES:O=C(C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1
定義日:2018-05-17
最終更新日:2024-09-27
公開日:2018-07-18
識別子（ID）:(6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one
9K5
9K5
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
組成式:C17 H16 F N5 O7 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
定義日:2017-05-28
最終更新日:2024-09-27
公開日:2018-02-07
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
9KK
9KK
表記:N-methyl norleucine
組成式:C7 H15 N O2
SMILES:CCCC[CH](NC)C(O)=O
InChi:InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1
定義日:2017-05-30
最終更新日:2024-09-27
公開日:2017-09-20
識別子（ID）:(2~{S})-2-(methylamino)hexanoic acid
9KP
9KP
表記:(E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine
組成式:C17 H20 N2 O6
SMILES:C(/C(=O)O)(=NCCCCC(N)C(=O)O)C=Cc1c(C(O)=O)cccc1
InChi:InChI=1S/C17H20N2O6/c18-13(16(22)23)7-3-4-10-19-14(17(24)25)9-8-11-5-1-2-6-12(11)15(20)21/h1-2,5-6,8-9,13H,3-4,7,10,18H2,(H,20,21)(H,22,23)(H,24,25)/b9-8+,19-14+/t13-/m0/s1
定義日:2017-05-18
最終更新日:2024-09-27
公開日:2019-04-10
識別子（ID）:(E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine
9KR
9KR
表記:(E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one
組成式:C27 H40 O3
SMILES:O=C(C=CC)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1
定義日:2018-05-22
最終更新日:2024-09-27
公開日:2018-07-18
識別子（ID）:(2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one
3F7
3F7
表記:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
組成式:C14 H8 N2 O4
SMILES:O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O
InChi:InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H
定義日:2014-08-06
最終更新日:2024-09-27
公開日:2014-12-10
識別子（ID）:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
3F8
3F8
表記:1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
組成式:C14 H16 N2 O6
SMILES:O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O
InChi:InChI=1S/C14H16N2O6/c17-11-1-2-12(18)15(11)5-7-21-9-10-22-8-6-16-13(19)3-4-14(16)20/h1-4H,5-10H2
定義日:2014-08-07
最終更新日:2024-09-27
公開日:2014-12-10
識別子（ID）:1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
9KX
9KX
表記:(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one
組成式:C27 H38 O3
SMILES:OC1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)C=C[C@H]=CC)(CCC3)C
InChi:InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1
定義日:2018-05-22
最終更新日:2024-09-27
公開日:2018-07-18
識別子（ID）:(2S,4E,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]octa-4,6-dien-3-one
3FB
3FB
表記:(3S)-3-AMINO-4-PHENYLBUTANOIC ACID
組成式:C10 H13 N O2
SMILES:O=C(O)CC(N)Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
定義日:2002-08-05
最終更新日:2024-09-27
識別子（ID）:(3S)-3-amino-4-phenylbutanoic acid

243531

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