 | | HD5 | | Name: | [5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid | | Formula: | C9 H10 B N O2 S | | SMILES: | NCc1ccc2sc(cc2c1)B(O)O | | InChi: | InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2 | | Definition date: | 2018-12-03 | | Last modified: | 2024-09-27 | | Release date: | 2019-04-24 | | Identifier: | [5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid |
|
 | | XF8 | | Name: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Formula: | C28 H42 N4 O9 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O | | InChi: | InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1 | | Definition date: | 2022-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-11-23 | | Identifier: | (2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid |
|
 | | 271 | | Name: | N-methyl-1-phenylmethanamine | | Formula: | C8 H11 N | | SMILES: | N(C)Cc1ccccc1 | | InChi: | InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 | | Definition date: | 2007-10-10 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-1-phenylmethanamine |
|
 | | ZXM | | Name: | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid | | Formula: | C11 H13 B N4 O5 S | | SMILES: | O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2 | | InChi: | InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1 | | Definition date: | 2014-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-19 | | Identifier: | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid |
|
 | | HDB | | Name: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE | | Formula: | C11 H16 B N3 O3 | | SMILES: | OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N | | InChi: | InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1 | | Definition date: | 2005-06-02 | | Last modified: | 2024-09-27 | | Identifier: | 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]benzyl}guanidine |
|
 | | XX0 | | Name: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide | | Formula: | C12 H14 Cl2 N2 O4 S | | SMILES: | C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl | | InChi: | InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17) | | Definition date: | 2019-07-03 | | Last modified: | 2024-09-27 | | Release date: | 2019-07-24 | | Identifier: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide |
|
 | | YDB | | Name: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid | | Formula: | C9 H12 B N7 O5 S2 | | SMILES: | O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O | | InChi: | InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1 | | Definition date: | 2023-01-25 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid |
|
 | | ZGL | | Name: | D-alpha-glutamine | | Formula: | C5 H10 N2 O3 | | SMILES: | O=C(N)C(N)CCC(=O)O | | InChi: | InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1 | | Synonyms: | Iso-D-glutamine | | Definition date: | 2011-10-27 | | Last modified: | 2024-09-27 | | Identifier: | D-alpha-glutamine |
|
 | | X1B | | Name: | {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde | | Formula: | C18 H19 N5 O4 | | SMILES: | O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1 | | InChi: | InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1 | | Synonyms: | CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY) | | Definition date: | 2023-10-18 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-29 | | Identifier: | {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
|
 | | XFF | | Name: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Formula: | C24 H37 N3 O8 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22-/m0/s1 | | Definition date: | 2022-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-11-23 | | Identifier: | (1S,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
|
 | | XX1 | | Name: | N~6~-7H-PURIN-6-YL-L-LYSINE | | Formula: | C11 H16 N6 O2 | | SMILES: | O=C(O)C(N)CCCCNc1ncnc2ncnc12 | | InChi: | InChI=1S/C11H16N6O2/c12-7(11(18)19)3-1-2-4-13-9-8-10(15-5-14-8)17-6-16-9/h5-7H,1-4,12H2,(H,18,19)(H2,13,14,15,16,17)/t7-/m0/s1 | | Definition date: | 2007-04-26 | | Last modified: | 2024-09-27 | | Identifier: | N~6~-7H-purin-6-yl-L-lysine |
|
 | | ZGM | | Name: | (4S)-4-hydroxy-2-oxoheptanedioic acid | | Formula: | C7 H10 O6 | | SMILES: | O=C(CC(O)CCC(O)=O)C(=O)O | | InChi: | InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1 | | Definition date: | 2021-04-20 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-14 | | Identifier: | (4S)-4-hydroxy-2-oxoheptanedioic acid |
|
 | | ZXQ | | Name: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid | | Formula: | C13 H16 B N O5 S | | SMILES: | O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1 | | InChi: | InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1 | | Definition date: | 2022-01-13 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-18 | | Identifier: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid |
|
 | | HDE | | Name: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S | | Formula: | C34 H38 Fe N4 O5 | | SMILES: | O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C | | InChi: | InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23 | | Definition date: | 2010-10-20 | | Last modified: | 2024-09-27 | | Identifier: | {3-[(2R,5'S)-10',15'-diethyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,13,15,18]octaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron |
|
 | | ZGQ | | Name: | N-[(2-methylphenyl)methyl]acetamide | | Formula: | C10 H13 N O | | SMILES: | CC(=O)NCc1ccccc1C | | InChi: | InChI=1S/C10H13NO/c1-8-5-3-4-6-10(8)7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | N-[(2-methylphenyl)methyl]acetamide |
|
 | | ZXW | | Name: | 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | | Formula: | C15 H24 N7 O15 P3 S | | SMILES: | NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O | | InChi: | InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1 | | Definition date: | 2018-01-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-22 | | Identifier: | 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
|
 | | YDL | | Name: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | Formula: | C21 H32 F3 N5 O5 | | SMILES: | FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C | | InChi: | InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1 | | Synonyms: | Ibuzatrelvir, bound form | | Definition date: | 2023-12-01 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-15 | | Identifier: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide |
|
 | | YDM | | Name: | 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one | | Formula: | C15 H17 N O | | SMILES: | CCC(=O)c1ccc2cc(ccc2c1)N(C)C | | InChi: | InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3 | | Synonyms: | acrylodan, bound form | | Definition date: | 2023-01-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-30 | | Identifier: | 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one |
|
 | | ZGV | | Name: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid | | Formula: | C18 H22 N2 O5 | | SMILES: | OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(C)=CC=CC(O)CC | | InChi: | InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1 | | Definition date: | 2021-04-22 | | Last modified: | 2024-09-27 | | Release date: | 2022-02-02 | | Identifier: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid |
|
 | | 27C | | Name: | 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose | | Formula: | C9 H18 F O7 P | | SMILES: | FC1C(O)C(OC1O)COP(=O)(OCCCC)O | | InChi: | InChI=1S/C9H18FO7P/c1-2-3-4-15-18(13,14)16-5-6-8(11)7(10)9(12)17-6/h6-9,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m1/s1 | | Synonyms: | Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form | | Definition date: | 2011-05-11 | | Last modified: | 2024-09-27 | | Identifier: | 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose |
|
 | | XXA | | Name: | 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid | | Formula: | C11 H19 N O3 | | SMILES: | O=C(O)C(NC)C(O)C(C/C=C/C=C)C | | InChi: | InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1 | | Definition date: | 2010-11-19 | | Last modified: | 2024-09-27 | | Identifier: | 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid |
|
 | | YDQ | | Name: | 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one | | Formula: | C14 H14 Br N O | | SMILES: | BrCC(=O)c1ccc2cc(ccc2c1)N(C)C | | InChi: | InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3 | | Synonyms: | BADAN | | Definition date: | 2023-01-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-30 | | Identifier: | 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one |
|
 | | ZGX | | Name: | 1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one | | Formula: | C6 H10 N2 O | | SMILES: | CC(=O)N1C=CNCC1 | | InChi: | InChI=1S/C6H10N2O/c1-6(9)8-4-2-7-3-5-8/h2,4,7H,3,5H2,1H3 | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | 1-(3,4-dihydropyrazin-1(2H)-yl)ethan-1-one |
|
 | | XFR | | Name: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H37 N3 O8 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22+/m0/s1 | | Definition date: | 2022-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-11-23 | | Identifier: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
|
 | | X1L | | Name: | N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide | | Formula: | C20 H23 F2 N3 O4 S | | SMILES: | FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1 | | InChi: | InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26) | | Definition date: | 2023-10-19 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-01 | | Identifier: | N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide |
|
