 | | HTU | | Name: | 4-sulfanylphenol | | Formula: | C6 H6 O S | | SMILES: | Oc1ccc(S)cc1 | | InChi: | InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H | | Definition date: | 2012-02-17 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-27 | | Identifier: | 4-sulfanylphenol |
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 | | L3F | | Name: | (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate | | Formula: | C22 H28 N2 O4 | | SMILES: | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2 | | InChi: | InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1 | | Synonyms: | benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate | | Definition date: | 2022-06-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate |
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 | | HTY | | Name: | (betaR)-beta-hydroxy-D-tyrosine | | Formula: | C9 H11 N O4 | | SMILES: | O=C(O)C(N)C(O)c1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8-/m1/s1 | | Definition date: | 2002-09-02 | | Last modified: | 2024-09-27 | | Identifier: | (betaR)-beta-hydroxy-D-tyrosine |
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 | | HU1 | | Name: | TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE | | Formula: | C29 H46 N4 O6 | | SMILES: | O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C4CCCCC4 | | InChi: | InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1 | | Synonyms: | Ketoamide Inhibitor SCH491762, bound form | | Definition date: | 2007-01-08 | | Last modified: | 2024-09-27 | | Identifier: | tert-butyl {(1S)-2-[(1R,2S,5S)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate |
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 | | HU2 | | Name: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI
C ACID | | Formula: | C34 H52 N4 O7 | | SMILES: | O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C | | InChi: | InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1 | | Synonyms: | Ketoamide Inhibitor CVS4819, bound form | | Definition date: | 2007-01-09 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid |
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 | | L3O | | Name: | (2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid | | Formula: | C7 H15 N O3 | | SMILES: | O=C(O)C(O)C(N)CC(C)C | | InChi: | InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6-/m0/s1 | | Definition date: | 2009-05-03 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid |
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 | | HU4 | | Name: | TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE | | Formula: | C29 H46 N4 O7 | | SMILES: | O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4 | | InChi: | InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1 | | Synonyms: | Ketoamide Inhibitor SCH571696, bound form | | Definition date: | 2007-01-09 | | Last modified: | 2024-09-27 | | Identifier: | tert-butyl {(1S)-2-[(1R,2S,5R)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate |
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 | | QFP | | Name: | 2-hydroxyethyl hydrogen phenylboronate | | Formula: | C8 H11 B O3 | | SMILES: | c1ccccc1B(OCCO)O | | InChi: | InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2 | | Definition date: | 2019-10-23 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-30 | | Identifier: | 2-hydroxyethyl hydrogen phenylboronate |
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 | | QGT | | Name: | ~{N}-tridecylmethanethioamide | | Formula: | C14 H29 N S | | SMILES: | CCCCCCCCCCCCCNC=S | | InChi: | InChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16/h14H,2-13H2,1H3,(H,15,16) | | Synonyms: | Tetradecyl-1-isothiocyanate (reacted form) | | Definition date: | 2020-06-16 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | ~{N}-tridecylmethanethioamide |
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 | | QH0 | | Name: | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate | | Formula: | C22 H32 N4 O6 | | SMILES: | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC[N+]([O-])=O)C[CH]2CCNC2=O | | InChi: | InChI=1S/C22H32N4O6/c1-15(2)12-19(25-22(29)32-14-16-6-4-3-5-7-16)21(28)24-18(9-11-26(30)31)13-17-8-10-23-20(17)27/h3-7,15,17-19H,8-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19+/m1/s1 | | Definition date: | 2022-10-31 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
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 | | QH4 | | Name: | {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile | | Formula: | C32 H39 N7 O2 | | SMILES: | C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C | | InChi: | InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1 | | Definition date: | 2019-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-22 | | Identifier: | {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile |
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 | | QH9 | | Name: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide | | Formula: | C27 H21 N5 O2 | | SMILES: | COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C | | InChi: | InChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31) | | Definition date: | 2022-10-31 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-22 | | Identifier: | 5-[3-(6-methoxyisoquinolin-7-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N}-methyl-~{N}-prop-2-ynyl-pyridine-3-carboxamide |
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 | | QHR | | Name: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid | | Formula: | C37 H32 N4 O4 | | SMILES: | Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O | | InChi: | InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43) | | Definition date: | 2022-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2023-02-22 | | Identifier: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
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 | | QIL | | Name: | N-formyl-L-isoleucine | | Formula: | C7 H13 N O3 | | SMILES: | O=CNC(C(=O)O)C(CC)C | | InChi: | InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1 | | Definition date: | 2011-05-25 | | Last modified: | 2024-09-27 | | Identifier: | N-formyl-L-isoleucine |
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 | | QIP | | Name: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide | | Formula: | C9 H14 N4 O4 S | | SMILES: | CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O | | InChi: | InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1 | | Synonyms: | CHROMOPHORE (MET-TYR-GLY) | | Definition date: | 2022-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-05 | | Identifier: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide |
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 | | QJE | | Name: | 3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol | | Formula: | C15 H33 N O7 | | SMILES: | NCCOCCOCCOCCOCCOCCOCCCO | | InChi: | InChI=1S/C15H33NO7/c16-2-5-19-7-9-21-11-13-23-15-14-22-12-10-20-8-6-18-4-1-3-17/h17H,1-16H2 | | Definition date: | 2020-06-18 | | Last modified: | 2024-09-27 | | Release date: | 2020-12-02 | | Identifier: | 3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol |
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 | | QJN | | Name: | (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol | | Formula: | C20 H38 O10 | | SMILES: | CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO | | InChi: | InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1 | | Definition date: | 2020-06-18 | | Last modified: | 2024-09-27 | | Release date: | 2021-02-10 | | Identifier: | (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol |
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 | | QKV | | Name: | (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol | | Formula: | C13 H16 Br N O3 | | SMILES: | Brc2ccc1OC3(OCc1c2)CCN(CO)CC3 | | InChi: | InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2 | | Definition date: | 2011-02-02 | | Last modified: | 2024-09-27 | | Identifier: | (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol |
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 | | QL0 | | Name: | 3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | | Formula: | C11 H13 N O2 S | | SMILES: | CN(CCS)C(=O)c1cccc(C=O)c1 | | InChi: | InChI=1S/C11H13NO2S/c1-12(5-6-15)11(14)10-4-2-3-9(7-10)8-13/h2-4,7-8,15H,5-6H2,1H3 | | Definition date: | 2022-11-08 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-29 | | Identifier: | 3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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 | | QL2 | | Name: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile | | Formula: | C14 H10 F2 N6 | | SMILES: | Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N | | InChi: | InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21) | | Definition date: | 2009-06-26 | | Last modified: | 2024-09-27 | | Identifier: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile |
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 | | QL9 | | Name: | 3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | | Formula: | C11 H12 Br N O2 S | | SMILES: | CN(CCS)C(=O)c1ccc(C=O)c(Br)c1 | | InChi: | InChI=1S/C11H12BrNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3 | | Definition date: | 2022-11-08 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-29 | | Identifier: | 3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide |
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 | | QLG | | Name: | [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPROPYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID | | Formula: | C13 H18 N4 O4 | | SMILES: | O=C(N)CCC(=[N@H])C1=N/C(C(=O)N1CC(=O)O)=C/C(C)C | | InChi: | InChI=1S/C13H18N4O4/c1-7(2)5-9-13(21)17(6-11(19)20)12(16-9)8(14)3-4-10(15)18/h5,7,14H,3-4,6H2,1-2H3,(H2,15,18)(H,19,20)/b9-5+,14-8- | | Synonyms: | CHROMOPHORE (GLN-LEU-GLY) | | Definition date: | 2006-09-14 | | Last modified: | 2024-09-27 | | Identifier: | [(4E)-2-[(1Z)-4-amino-4-oxobutanimidoyl]-4-(2-methylpropylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | QM8 | | Name: | 6-Sulfanyl-L-norleucine | | Formula: | C6 H13 N O2 S | | SMILES: | N[CH](CCCCS)C(O)=O | | InChi: | InChI=1S/C6H13NO2S/c7-5(6(8)9)3-1-2-4-10/h5,10H,1-4,7H2,(H,8,9)/t5-/m0/s1 | | Synonyms: | (2S)-2-azanyl-6-sulfanyl-hexanoic acid | | Definition date: | 2020-06-30 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-26 | | Identifier: | (2~{S})-2-azanyl-6-sulfanyl-hexanoic acid |
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 | | QMB | | Name: | 5-Mercapto-norvaline | | Formula: | C5 H11 N O2 S | | SMILES: | N[CH](CCCS)C(O)=O | | InChi: | InChI=1S/C5H11NO2S/c6-4(5(7)8)2-1-3-9/h4,9H,1-3,6H2,(H,7,8)/t4-/m0/s1 | | Synonyms: | (2S)-2-azanyl-5-sulfanyl-pentanoic acid | | Definition date: | 2020-06-30 | | Last modified: | 2024-09-27 | | Release date: | 2022-01-26 | | Identifier: | (2~{S})-2-azanyl-5-sulfanyl-pentanoic acid |
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 | | QMK | | Name: | ~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide | | Formula: | C11 H19 N4 O8 P | | SMILES: | CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1 | | Definition date: | 2020-07-03 | | Last modified: | 2024-09-27 | | Release date: | 2021-04-14 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-(2-acetamidoethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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