 | | V32 | | Name: | 4-morpholin-4-ylcarbonylbenzaldehyde | | Formula: | C12 H13 N O3 | | SMILES: | O=Cc1ccc(cc1)C(=O)N2CCOCC2 | | InChi: | InChI=1S/C12H13NO3/c14-9-10-1-3-11(4-2-10)12(15)13-5-7-16-8-6-13/h1-4,9H,5-8H2 | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-morpholin-4-ylcarbonylbenzaldehyde |
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 | | NFK | | Name: | N'-Formylkynurenine | | Formula: | C11 H12 N2 O4 | | SMILES: | O=C(O)C(CC(c1ccccc1NC=O)=O)N | | InChi: | InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 | | Synonyms: | (2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid | | Definition date: | 2016-10-04 | | Last modified: | 2024-09-27 | | Release date: | 2016-10-26 | | Identifier: | (2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid |
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 | | TXY | | Name: | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine | | Formula: | C9 H13 N O4 | | SMILES: | O=C(O)C(N)CC1=CC=C(O)C(O)C1 | | InChi: | InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1 | | Definition date: | 2013-05-27 | | Last modified: | 2024-09-27 | | Release date: | 2014-06-25 | | Identifier: | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine |
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 | | QQ0 | | Name: | 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide | | Formula: | C10 H13 N O3 S2 | | SMILES: | CN(CCS)[S](=O)(=O)c1ccc(C=O)cc1 | | InChi: | InChI=1S/C10H13NO3S2/c1-11(6-7-15)16(13,14)10-4-2-9(8-12)3-5-10/h2-5,8,15H,6-7H2,1H3 | | Definition date: | 2022-11-10 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-29 | | Identifier: | 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide |
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 | | 5PG | | Name: | (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid | | Formula: | C9 H11 N O3 | | SMILES: | O=C(O)C(NC)c1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 | | Synonyms: | N-METHYL-4-HYDROXY-PHENYLGLYCINE | | Definition date: | 2010-07-29 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid |
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 | | V34 | | Name: | ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Formula: | C27 H36 N4 O6 | | SMILES: | CCOC(=O)[C@H]=[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c3cc2c(OC)cccc2n3 | | InChi: | InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1 | | Definition date: | 2020-06-19 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-08 | | Identifier: | ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
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 | | 5PH | | Name: | 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID | | Formula: | C24 H28 N2 O9 S | | SMILES: | O=C(O)c1cc(ccc1O)S(=O)(=O)NCCCCC(c2ccccc2)C(=O)NC(C(=O)C)CC(=O)O | | InChi: | InChI=1S/C24H28N2O9S/c1-15(27)20(14-22(29)30)26-23(31)18(16-7-3-2-4-8-16)9-5-6-12-25-36(34,35)17-10-11-21(28)19(13-17)24(32)33/h2-4,7-8,10-11,13,18,20,25,28H,5-6,9,12,14H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t18-,20-/m0/s1 | | Definition date: | 2004-01-09 | | Last modified: | 2024-09-27 | | Identifier: | 5-{[(5S)-6-{[(1S)-1-(carboxymethyl)-2-oxopropyl]amino}-6-oxo-5-phenylhexyl]sulfamoyl}-2-hydroxybenzoic acid |
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 | | V35 | | Name: | D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID | | Formula: | C10 H14 B Cl N O4 | | SMILES: | Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O | | InChi: | InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1 | | Synonyms: | D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | [(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-) |
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 | | TY1 | | Name: | O-tert-butyl-L-tyrosine | | Formula: | C13 H19 N O3 | | SMILES: | O=C(O)C(N)Cc1ccc(OC(C)(C)C)cc1 | | InChi: | InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1 | | Definition date: | 2010-10-06 | | Last modified: | 2024-09-27 | | Identifier: | O-tert-butyl-L-tyrosine |
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 | | V36 | | Name: | L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID | | Formula: | C10 H14 B Cl N O4 | | SMILES: | Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O | | InChi: | InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1 | | Synonyms: | L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | [(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-) |
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 | | WDB | | Name: | (~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid | | Formula: | C18 H13 Cl N2 O3 | | SMILES: | OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3 | | InChi: | InChI=1S/C18H13ClN2O3/c19-13-3-1-2-12(8-13)10-16-20-15-9-11(5-7-17(22)23)4-6-14(15)18(24)21-16/h1-9H,10H2,(H,22,23)(H,20,21,24)/b7-5+ | | Definition date: | 2023-09-29 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | (~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid |
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 | | PI | | Name: | HYDROGENPHOSPHATE ION | | Formula: | H O4 P | | SMILES: | [O-]P([O-])(=O)O | | InChi: | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | hydrogen phosphate |
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 | | TY2 | | Name: | 3-AMINO-L-TYROSINE | | Formula: | C9 H12 N2 O3 | | SMILES: | O=C(O)C(N)Cc1ccc(O)c(N)c1 | | InChi: | InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1 | | Definition date: | 2007-11-17 | | Last modified: | 2024-09-27 | | Identifier: | 3-amino-L-tyrosine |
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 | | LDO | | Name: | 6-HYDROXY-L-NORLEUCINE | | Formula: | C6 H13 N O3 | | SMILES: | O=C(O)C(N)CCCCO | | InChi: | InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 | | Definition date: | 2001-09-11 | | Last modified: | 2024-09-27 | | Identifier: | 6-hydroxy-L-norleucine |
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 | | 5PL | | Name: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE | | Formula: | C67 H129 N2 O15 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C | | InChi: | InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1 | | Definition date: | 2011-03-31 | | Last modified: | 2024-09-27 | | Identifier: | (1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate |
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 | | LSA | | Name: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE | | Formula: | C7 H5 N O3 S | | SMILES: | O=C2c1ccccc1S(=O)(=O)N2 | | InChi: | InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) | | Synonyms: | SACCHARIN | | Definition date: | 2007-06-05 | | Last modified: | 2024-09-27 | | Identifier: | 1,2-benzisothiazol-3(2H)-one 1,1-dioxide |
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 | | TY5 | | Name: | O-benzyl-L-tyrosine | | Formula: | C16 H17 N O3 | | SMILES: | O=C(O)C(N)Cc2ccc(OCc1ccccc1)cc2 | | InChi: | InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1 | | Definition date: | 2010-12-10 | | Last modified: | 2024-09-27 | | Identifier: | O-benzyl-L-tyrosine |
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 | | RVW | | Name: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol | | Formula: | C6 H12 O5 S | | SMILES: | OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m0/s1 | | Synonyms: | thioglucose | | Definition date: | 2020-10-25 | | Last modified: | 2024-09-27 | | Release date: | 2020-12-02 | | Identifier: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol |
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 | | R3W | | Name: | chloroacetic acid | | Formula: | C2 H3 Cl O2 | | SMILES: | ClCC(=O)O | | InChi: | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) | | Definition date: | 2011-03-22 | | Last modified: | 2024-09-27 | | Identifier: | chloroacetic acid |
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 | | P2D | | Name: | pentane-2,4-dione | | Formula: | C5 H8 O2 | | SMILES: | O=C(C)CC(=O)C | | InChi: | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | | Definition date: | 2013-11-27 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-24 | | Identifier: | pentane-2,4-dione |
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 | | V3B | | Name: | 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide | | Formula: | C15 H19 N3 O3 | | SMILES: | CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3 | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide |
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 | | RVX | | Name: | O-[methyl(2-methylpropoxy)phosphoryl]-L-serine | | Formula: | C8 H18 N O5 P | | SMILES: | O=C(O)C(N)COP(=O)(OCC(C)C)C | | InChi: | InChI=1S/C8H18NO5P/c1-6(2)4-13-15(3,12)14-5-7(9)8(10)11/h6-7H,4-5,9H2,1-3H3,(H,10,11)/t7-,15+/m0/s1 | | Definition date: | 2013-02-04 | | Last modified: | 2024-09-27 | | Release date: | 2013-03-27 | | Identifier: | O-[(R)-methyl(2-methylpropoxy)phosphoryl]-L-serine |
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 | | QQ8 | | Name: | (4~{S})-4-azanyl-5-formamido-pentanamide | | Formula: | C6 H13 N3 O3 | | SMILES: | N[CH](CCC(N)=O)CNC(O)=O | | InChi: | InChI=1S/C6H13N3O3/c7-4(1-2-5(8)10)3-9-6(11)12/h4,9H,1-3,7H2,(H2,8,10)(H,11,12)/t4-/m0/s1 | | Definition date: | 2020-07-23 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | [(2~{S})-2,5-bis(azanyl)-5-oxidanylidene-pentyl]carbamic acid |
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 | | TY8 | | Name: | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine | | Formula: | C9 H11 N O7 | | SMILES: | O=C(O)C(N)Cc1c(OO)cc(OO)c(O)c1 | | InChi: | InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)3-7(4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1 | | Definition date: | 2010-07-19 | | Last modified: | 2024-09-27 | | Identifier: | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine |
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 | | NFT | | Name: | N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE | | Formula: | C22 H29 F3 N4 O3 S | | SMILES: | O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2 | | InChi: | InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1 | | Definition date: | 2007-03-21 | | Last modified: | 2024-09-27 | | Identifier: | N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide |
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