 | LE3 | Name: | N-{4-[(R)-methylsulfinyl]butyl}thioformamide | Formula: | C6 H13 N O S2 | SMILES: | O=S(CCCCNC=S)C | InChi: | InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1 | Synonyms: | L-Sulforaphane, bound form | Definition date: | 2011-07-08 | Last modified: | 2024-09-27 | Release date: | 2012-09-28 | Identifier: | N-{4-[(R)-methylsulfinyl]butyl}thioformamide |
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 | QQL | Name: | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | Formula: | C24 H33 N5 O6 | SMILES: | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC[N+]([O-])=O)C[CH]3CCNC3=O | InChi: | InChI=1S/C24H33N5O6/c1-14(2)11-19(28-24(32)20-13-17-18(27-20)5-4-6-21(17)35-3)23(31)26-16(8-10-29(33)34)12-15-7-9-25-22(15)30/h4-6,13-16,19,27H,7-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t15-,16+,19-/m0/s1 | Definition date: | 2022-11-11 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide |
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 | QQM | Name: | N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Formula: | C27 H28 F N5 O3 | SMILES: | c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F | InChi: | InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33) | Definition date: | 2019-12-09 | Last modified: | 2024-09-27 | Release date: | 2020-04-22 | Identifier: | N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide |
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 | N1W | Name: | (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid | Formula: | C30 H41 N7 O7 | SMILES: | CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3 | InChi: | InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1 | Definition date: | 2019-11-06 | Last modified: | 2024-09-27 | Release date: | 2019-12-04 | Identifier: | (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid |
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 | LSR | Name: | 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene | Formula: | C15 H24 | SMILES: | C(/C1=C(CCCC1(C)C)C)=CC(=CC)C | InChi: | InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+ | Definition date: | 2008-04-17 | Last modified: | 2024-09-27 | Identifier: | 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene |
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 | TYN | Name: | AMINOBENZOFURAZAN-O-TYROSINE | Formula: | C15 H16 N4 O4 | SMILES: | O=C(O)C(N)Cc3ccc(Oc2ccc(c1NONc12)N)cc3 | InChi: | InChI=1S/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine |
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 | NG9 | Name: | 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide | Formula: | C24 H35 Cl2 N3 O3 | SMILES: | CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl | InChi: | InChI=1S/C24H35Cl2N3O3/c1-22(2)15-24(16-23(3,4)32-22,28-19-7-5-18(26)6-8-19)21(31)29-11-9-17(10-12-29)14-27-20(30)13-25/h5-8,17,28H,9-16H2,1-4H3,(H,27,30) | Definition date: | 2022-08-17 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide |
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 | V3T | Name: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide | Formula: | C13 H13 N3 O2 | SMILES: | Cn1ccnc1CNC(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C13H13N3O2/c1-16-7-6-14-12(16)8-15-13(18)11-4-2-10(9-17)3-5-11/h2-7,9H,8H2,1H3,(H,15,18) | Definition date: | 2021-04-09 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide |
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 | TYO | Name: | (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC ACID | Formula: | C9 H13 N O5 | SMILES: | O=C(O)C(N)CC(C=CO)=CC=COO | InChi: | InChI=1S/C9H13NO5/c10-8(9(12)13)6-7(3-4-11)2-1-5-15-14/h1-5,8,11,14H,6,10H2,(H,12,13)/b4-3?,5-1+,7-2+/t8-/m0/s1 | Definition date: | 2006-09-22 | Last modified: | 2024-09-27 | Identifier: | (2S,4Z,6E)-2-amino-7-hydroperoxy-4-[(E)-2-hydroxyethenyl]hepta-4,6-dienoic acid |
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 | NGA | Name: | 2-acetamido-2-deoxy-beta-D-galactopyranose | Formula: | C8 H15 N O6 | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 | Synonyms: | N-acetyl-beta-D-galactosamine | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 2-(acetylamino)-2-deoxy-beta-D-galactopyranose |
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 | TKG | Name: | 1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone | Formula: | C10 H9 N5 O3 | SMILES: | C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O | InChi: | InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18) | Definition date: | 2020-03-24 | Last modified: | 2024-09-27 | Release date: | 2020-08-05 | Identifier: | N-(6-acetyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide |
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 | 1T4 | Name: | N-(pyren-1-yl)acetamide | Formula: | C18 H13 N O | SMILES: | O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C | InChi: | InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20) | Definition date: | 2013-05-25 | Last modified: | 2024-09-27 | Release date: | 2014-05-21 | Identifier: | N-(pyren-1-yl)acetamide |
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 | TKH | Name: | [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol | Formula: | C16 H9 Br F2 N2 O | SMILES: | Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3 | InChi: | InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H | Definition date: | 2021-01-05 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-benzaldehyde |
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 | TYQ | Name: | 3-AMINO-6-HYDROXY-TYROSINE | Formula: | C9 H12 N2 O4 | SMILES: | O=C(O)C(N)Cc1c(O)cc(O)c(N)c1 | InChi: | InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1 | Definition date: | 1999-08-26 | Last modified: | 2024-09-27 | Identifier: | 3-amino-6-hydroxy-L-tyrosine |
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 | R4F | Name: | 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form | Formula: | C13 H13 N O2 | SMILES: | CC(C)C(=O)n1cc(C=O)c2ccccc21 | InChi: | InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3 | Definition date: | 2022-06-16 | Last modified: | 2024-09-27 | Release date: | 2022-10-12 | Identifier: | 1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde |
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 | V3W | Name: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde | Formula: | C14 H17 N O3 | SMILES: | COC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C14H17NO3/c1-18-13-6-8-15(9-7-13)14(17)12-4-2-11(10-16)3-5-12/h2-5,10,13H,6-9H2,1H3 | Definition date: | 2021-04-09 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde |
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 | TKI | Name: | 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid | Formula: | C10 H16 N4 O2 | SMILES: | CCc1nc(CC)nc(n1)N(C)CC(O)=O | InChi: | InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16) | Synonyms: | 2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor) | Definition date: | 2023-01-06 | Last modified: | 2024-09-27 | Release date: | 2023-11-29 | Identifier: | 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid |
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 | TYR | Name: | TYROSINE | Formula: | C9 H11 N O3 | SMILES: | O=C(O)C(N)Cc1ccc(O)cc1 | InChi: | InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | L-tyrosine |
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 | P2Y | Name: | (2S)-PYRROLIDIN-2-YLMETHYLAMINE | Formula: | C5 H12 N2 | SMILES: | NCC1NCCC1 | InChi: | InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1 | Definition date: | 2003-03-20 | Last modified: | 2024-09-27 | Identifier: | 1-[(2S)-pyrrolidin-2-yl]methanamine |
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 | LEA | Name: | PENTANOIC ACID | Formula: | C5 H10 O2 | SMILES: | O=C(O)CCCC | InChi: | InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) | Synonyms: | VALERIC ACID | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | pentanoic acid |
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 | TYS | Name: | O-SULFO-L-TYROSINE | Formula: | C9 H11 N O6 S | SMILES: | O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 | InChi: | InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | O-sulfo-L-tyrosine |
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 | WE0 | Name: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid | Formula: | C28 H35 N3 O7 | SMILES: | CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O | InChi: | InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1 | Definition date: | 2016-12-12 | Last modified: | 2024-09-27 | Release date: | 2017-12-20 | Identifier: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid |
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 | TYT | Name: | TYROSINE DERIVATIVE | Formula: | C18 H20 N2 O4 | SMILES: | O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3 | InChi: | InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+ | Synonyms: | 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID | Definition date: | 2002-06-21 | Last modified: | 2024-09-27 | Identifier: | 3-{(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl}alanine |
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 | TKK | Name: | 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole | Formula: | C16 H10 Br2 N2 O | SMILES: | Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3 | InChi: | InChI=1S/C16H10Br2N2O/c17-14-4-2-1-3-13(14)16-19-7-8-20(16)12-6-5-11(10-21)15(18)9-12/h1-10H | Definition date: | 2021-01-06 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 2-bromanyl-4-[2-(2-bromophenyl)imidazol-1-yl]benzaldehyde |
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 | V3Z | Name: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate | Formula: | C10 H11 N O6 S | SMILES: | CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O | InChi: | InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate |
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