 | R4R | Name: | 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form | Formula: | C24 H27 N3 O2 | SMILES: | CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C | InChi: | InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3 | Definition date: | 2022-06-16 | Last modified: | 2024-09-27 | Release date: | 2022-10-12 | Identifier: | 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde |
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 | PIX | Name: | 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid | Formula: | C19 H19 F3 N2 O3 | SMILES: | FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3 | InChi: | InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26) | Definition date: | 2009-02-11 | Last modified: | 2024-09-27 | Identifier: | 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid |
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 | QBV | Name: | (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid | Formula: | C9 H7 Br O3 | SMILES: | C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O | InChi: | InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+ | Definition date: | 2019-10-11 | Last modified: | 2024-09-27 | Release date: | 2020-07-15 | Identifier: | (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid |
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 | LEN | Name: | 3-METHYLBUTAN-1-AMINE | Formula: | C5 H13 N | SMILES: | NCCC(C)C | InChi: | InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 | Definition date: | 2003-05-27 | Last modified: | 2024-09-27 | Identifier: | 3-methylbutan-1-amine |
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 | TKV | Name: | N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | Formula: | C24 H36 Cl N3 O5 S | SMILES: | CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C | InChi: | InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1 | Definition date: | 2020-03-24 | Last modified: | 2024-09-27 | Release date: | 2020-09-30 | Identifier: | N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide |
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 | RIP | Name: | beta-D-ribopyranose | Formula: | C5 H10 O5 | SMILES: | OC1C(O)COC(O)C1O | InChi: | InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 | Synonyms: | beta-D-ribose | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | beta-D-ribopyranose |
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 | N2F | Name: | 2-[(4-methylphenyl)sulfonyl]-5-nitrofuran | Formula: | C11 H9 N O5 S | SMILES: | O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C | InChi: | InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3 | Synonyms: | NSC697923 | Definition date: | 2014-02-07 | Last modified: | 2024-09-27 | Release date: | 2015-05-06 | Identifier: | 2-[(4-methylphenyl)sulfonyl]-5-nitrofuran |
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 | TKX | Name: | 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde | Formula: | C13 H8 Br Cl N2 O4 | SMILES: | O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O | InChi: | InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2 | Definition date: | 2022-07-27 | Last modified: | 2024-09-27 | Release date: | 2023-06-28 | Identifier: | 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde |
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 | LTA | Name: | 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER | Formula: | C10 H22 N2 O3 | SMILES: | O=C(OCC)CC(O)C(N)CCCCN | InChi: | InChI=1S/C10H22N2O3/c1-2-15-10(14)7-9(13)8(12)5-3-4-6-11/h8-9,13H,2-7,11-12H2,1H3/t8-,9-/m0/s1 | Synonyms: | STATINE ANALOGUE | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | ethyl (3S,4S)-4,8-diamino-3-hydroxyoctanoate |
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 | QBZ | Name: | (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz
ol-1-yl)butanoic acid | Formula: | C10 H13 N4 O6 S | SMILES: | C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O | InChi: | InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1 | Synonyms: | Tazobactam imine intermediate | Definition date: | 2020-06-04 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | (2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid |
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 | N2H | Name: | (4-azanylbutylamino)methanediol | Formula: | C5 H14 N2 O2 | SMILES: | NCCCCNC(O)O | InChi: | InChI=1S/C5H14N2O2/c6-3-1-2-4-7-5(8)9/h5,7-9H,1-4,6H2 | Synonyms: | N-(dihydroxymethyl)putrescine | Definition date: | 2015-12-31 | Last modified: | 2024-09-27 | Release date: | 2016-04-20 | Identifier: | (4-azanylbutylamino)methanediol |
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 | V4F | Name: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid | Formula: | C12 H13 N2 O6 P | SMILES: | NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | InChi: | InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19) | Definition date: | 2023-02-21 | Last modified: | 2024-09-27 | Release date: | 2023-07-19 | Identifier: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
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 | PJ3 | Name: | (2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid | Formula: | C17 H25 N8 O9 P | SMILES: | CN1CN([CH]2O[CH](CO[P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O)[CH]2O)C4=C1C(=O)NC(=N4)N | InChi: | InChI=1S/C17H25N8O9P/c1-23-6-25(13-10(23)14(28)22-17(19)21-13)15-12(27)11(26)9(34-15)4-33-35(31,32)24-3-7(20-5-24)2-8(18)16(29)30/h3,5,8-9,11-12,15,26-27H,2,4,6,18H2,1H3,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8-,9+,11+,12+,15+/m0/s1 | Synonyms: | 7GMP capped histidine | Definition date: | 2022-10-04 | Last modified: | 2024-09-27 | Release date: | 2023-05-03 | Identifier: | (2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid |
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 | 1TQ | Name: | 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN | Formula: | C12 H13 N3 O4 | SMILES: | O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O | InChi: | InChI=1S/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1 | Definition date: | 2006-08-22 | Last modified: | 2024-09-27 | Identifier: | 6-(formylamino)-7-hydroxy-L-tryptophan |
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 | 5QP | Name: | (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside | Formula: | C13 H24 O10 | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C13H24O10/c14-2-4-5(16)1-6(17)8(18)12(4)23-13-11(21)10(20)9(19)7(3-15)22-13/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13+/m0/s1 | Synonyms: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida
nyl)cyclohexyl]oxy-oxane-3,4,5-triol | Definition date: | 2015-11-10 | Last modified: | 2024-09-27 | Release date: | 2016-07-06 | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida
nyl)cyclohexyl]oxy-oxane-3,4,5-triol |
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 | V4H | Name: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde | Formula: | C13 H15 N O3 | SMILES: | O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde |
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 | WEH | Name: | L-Homoglutamine | Formula: | C6 H12 N2 O3 | SMILES: | N[CH](CCCC(N)=O)C(O)=O | InChi: | InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1 | Synonyms: | (2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid | Definition date: | 2023-10-03 | Last modified: | 2024-09-27 | Release date: | 2024-03-27 | Identifier: | (2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid |
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 | LTE | Name: | 1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine | Formula: | C18 H29 N9 O5 | SMILES: | N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O | InChi: | InChI=1S/C18H29N9O5/c19-9(17(30)31)3-1-5-22-18(21)23-6-2-4-10-12(28)13(29)16(32-10)27-8-26-11-14(20)24-7-25-15(11)27/h7-10,12-13,16,28-29H,1-6,19H2,(H,30,31)(H2,20,24,25)(H3,21,22,23)/t9-,10+,12+,13+,16+/m0/s1 | Definition date: | 2019-09-04 | Last modified: | 2024-09-27 | Release date: | 2020-09-30 | Identifier: | (2~{S})-5-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-azanyl-pentanoic acid |
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 | PJ5 | Name: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol | Formula: | C6 H12 O4 | SMILES: | OC[CH]1C[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C6H12O4/c7-2-3-1-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1 | Definition date: | 2020-04-20 | Last modified: | 2024-09-27 | Release date: | 2021-01-27 | Identifier: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol |
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 | LET | Name: | (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PROPYLIDENE}-L-LYSINE | Formula: | C16 H26 N2 O8 | SMILES: | O=C(COC/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CCC(=O)O | InChi: | InChI=1S/C16H26N2O8/c17-13(16(24)25)3-1-2-8-18-11(4-6-14(20)21)9-26-10-12(19)5-7-15(22)23/h13H,1-10,17H2,(H,20,21)(H,22,23)(H,24,25)/b18-11+/t13-/m0/s1 | Synonyms: | 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID | Definition date: | 2005-09-11 | Last modified: | 2024-09-27 | Identifier: | (E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine |
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 | LEU | Name: | LEUCINE | Formula: | C6 H13 N O2 | SMILES: | O=C(O)C(N)CC(C)C | InChi: | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | L-leucine |
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 | R50 | Name: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form | Formula: | C22 H25 N3 O | SMILES: | CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1 | InChi: | InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3 | Definition date: | 2022-06-16 | Last modified: | 2024-09-27 | Release date: | 2022-10-12 | Identifier: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one |
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 | QC4 | Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C15 H14 F3 N3 O5 | SMILES: | NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(F)c(c(c2F)F)O | InChi: | InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1 | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | Definition date: | 2019-10-11 | Last modified: | 2024-09-27 | Release date: | 2020-10-14 | Identifier: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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 | V4K | Name: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde | Formula: | C15 H19 N O3 | SMILES: | OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde |
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 | PJ7 | Name: | 4-aminofuran-2-carboxylic acid | Formula: | C5 H5 N O3 | SMILES: | O=C(O)c1occ(N)c1 | InChi: | InChI=1S/C5H5NO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,6H2,(H,7,8) | Definition date: | 2010-10-20 | Last modified: | 2024-09-27 | Identifier: | 4-aminofuran-2-carboxylic acid |
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