 | | 0ZX | | Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide | | Formula: | C22 H45 B N4 O6 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C | | InChi: | InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1 | | Definition date: | 2009-02-04 | | Last modified: | 2024-09-27 | | Identifier: | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide |
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 | | 0ZY | | Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide | | Formula: | C19 H40 B N4 O6 | | SMILES: | O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C | | InChi: | InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1 | | Definition date: | 2008-08-19 | | Last modified: | 2024-09-27 | | Identifier: | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide |
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 | | 0ZZ | | Name: | 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid | | Formula: | C26 H33 Br N2 O6 S | | SMILES: | Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C | | InChi: | InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1 | | Definition date: | 2008-08-15 | | Last modified: | 2024-09-27 | | Identifier: | 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid |
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 | | 105 | | Name: | N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | | Formula: | C12 H12 B Cl N2 O4 | | SMILES: | Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C | | InChi: | InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17) | | Synonyms: | CLOXACILLIN DERIVATIVE | | Definition date: | 2000-09-27 | | Last modified: | 2024-09-27 | | Identifier: | [({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid |
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 | | KMQ | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C19 H29 N5 O14 P2 | | SMILES: | CC=CCO[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O | | InChi: | InChI=1S/C19H29N5O14P2/c1-2-3-4-33-15-13(26)10(37-19(15)28)6-35-40(31,32)38-39(29,30)34-5-9-12(25)14(27)18(36-9)24-8-23-11-16(20)21-7-22-17(11)24/h2-3,7-10,12-15,18-19,25-28H,4-6H2,1H3,(H,29,30)(H,31,32)(H2,20,21,22)/b3-2+/t9-,10-,12-,13-,14-,15-,18-,19+/m1/s1 | | Definition date: | 2019-06-08 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-15 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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 | | KMX | | Name: | 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C17 H21 N3 O S | | SMILES: | CC(=O)N1CCN(CC1)Cc1cnc(Cc2ccccc2)s1 | | InChi: | InChI=1S/C17H21N3OS/c1-14(21)20-9-7-19(8-10-20)13-16-12-18-17(22-16)11-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3 | | Definition date: | 2023-08-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one |
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 | | KNA | | Name: | nonanoic acid | | Formula: | C9 H18 O2 | | SMILES: | O=C(O)CCCCCCCC | | InChi: | InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) | | Definition date: | 2011-09-30 | | Last modified: | 2024-09-27 | | Identifier: | nonanoic acid |
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 | | KNM | | Name: | ADA-(AHX)3-(LEU)3-VINYL SULFONE | | Formula: | C51 H92 N6 O8 S | | SMILES: | CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2 | | InChi: | InChI=1S/C51H92N6O8S/c1-36(2)26-42(21-25-66(7,64)65)55-49(62)44(28-38(5)6)57-50(63)43(27-37(3)4)56-47(60)20-12-8-9-15-22-52-45(58)18-13-10-16-23-53-46(59)19-14-11-17-24-54-48(61)35-51-32-39-29-40(33-51)31-41(30-39)34-51/h36-44H,8-35H2,1-7H3,(H,52,58)(H,53,59)(H,54,61)(H,55,62)(H,56,60)(H,57,63)/t39?,40?,41?,42-,43+,44+,51?/m1/s1 | | Definition date: | 2015-05-12 | | Last modified: | 2024-09-27 | | Release date: | 2015-12-29 | | Identifier: | 7-[6-[6-[2-(1-adamantyl)ethanoylamino]hexanoylamino]hexanoylamino]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]heptanamide |
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 | | 110 | | Name: | 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER | | Formula: | C28 H38 N4 O7 S | | SMILES: | O=C(OCCCC)C(O)C(NC(=O)c1ccc2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4 | | InChi: | InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26-/m0/s1 | | Synonyms: | BCH-10556 | | Definition date: | 2000-11-07 | | Last modified: | 2024-09-27 | | Identifier: | butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate |
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 | | 112 | | Name: | THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER | | Formula: | C12 H19 N6 O13 P3 S | | SMILES: | O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1 | | Definition date: | 2000-12-04 | | Last modified: | 2024-09-27 | | Identifier: | 5'-O-[(S)-{[(S)-{[(R)-[(2-amino-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | KNU | | Name: | N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide | | Formula: | C10 H11 Cl F N O | | SMILES: | Fc1cc(cc(Cl)c1)C(C)NC(C)=O | | InChi: | InChI=1S/C10H11ClFNO/c1-6(13-7(2)14)8-3-9(11)5-10(12)4-8/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1 | | Definition date: | 2023-08-14 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide |
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 | | KOK | | Name: | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone | | Formula: | C11 H10 N4 O | | SMILES: | O=C(n1ccnn1)N2c3c(CC2)cccc3 | | InChi: | InChI=1S/C11H10N4O/c16-11(15-8-6-12-13-15)14-7-5-9-3-1-2-4-10(9)14/h1-4,6,8H,5,7H2 | | Definition date: | 2018-03-20 | | Last modified: | 2024-09-27 | | Release date: | 2018-11-21 | | Identifier: | (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone |
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 | | 11Q | | Name: | 1-(cyclohexylmethyl)-L-proline | | Formula: | C12 H21 N O2 | | SMILES: | O=C(O)C2N(CC1CCCCC1)CCC2 | | InChi: | InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1 | | Definition date: | 2012-09-29 | | Last modified: | 2024-09-27 | | Release date: | 2013-04-03 | | Identifier: | 1-(cyclohexylmethyl)-L-proline |
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 | | KOR | | Name: | L-HOMOCYSTEINE-S-N-S-L-CYSTEINE | | Formula: | C7 H15 N3 O5 S2 | | SMILES: | O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N | | InChi: | InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-16-10-17(15)3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1 | | Synonyms: | N-THIOSULFOXIMIDE | | Definition date: | 2006-03-17 | | Last modified: | 2024-09-27 | | Identifier: | S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine |
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 | | KP9 | | Name: | Bilin 618 (single linked) | | Formula: | C33 H36 N4 O6 | | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O | | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1 | | Synonyms: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE | | Definition date: | 2022-02-09 | | Last modified: | 2024-09-27 | | Release date: | 2023-02-15 | | Identifier: | (2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid |
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 | | KPF | | Name: | N-(1-carboxy-2-fluoro-ethenyl) lysine | | Formula: | C9 H15 F N2 O4 | | SMILES: | N[CH](CCCCN=C(CF)C(O)=O)C(O)=O | | InChi: | InChI=1S/C9H15FN2O4/c10-5-7(9(15)16)12-4-2-1-3-6(11)8(13)14/h6H,1-5,11H2,(H,13,14)(H,15,16)/b12-7+/t6-/m0/s1 | | Definition date: | 2015-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2015-11-18 | | Identifier: | (2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic acid |
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 | | KPI | | Name: | (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid | | Formula: | C9 H16 N2 O4 | | SMILES: | OC(C(N)CCCCN=C(/C)C(O)=O)=O | | InChi: | InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1 | | Definition date: | 2008-07-25 | | Last modified: | 2024-09-27 | | Identifier: | (E)-N~6~-(1-carboxyethylidene)-L-lysine |
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 | | KPN | | Name: | N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine | | Formula: | C16 H18 N4 O3 | | SMILES: | O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN | | InChi: | InChI=1S/C16H18N4O3/c17-6-8-20(11-16(22)23)15(21)9-12-4-5-14(19-10-12)13-3-1-2-7-18-13/h1-5,7,10H,6,8-9,11,17H2,(H,22,23) | | Definition date: | 2010-04-20 | | Last modified: | 2024-09-27 | | Identifier: | N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine |
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 | | KPR | | Name: | [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate | | Formula: | C5 H10 N O5 P | | SMILES: | C[CH](N)C(=O)C=CO[P](O)(O)=O | | InChi: | InChI=1S/C5H10NO5P/c1-4(6)5(7)2-3-11-12(8,9)10/h2-4H,6H2,1H3,(H2,8,9,10)/b3-2+/t4-/m0/s1 | | Definition date: | 2016-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-18 | | Identifier: | [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate |
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 | | KPS | | Name: | pseudouridine 5'-phosphate, linear | | Formula: | C9 H15 N2 O9 P | | SMILES: | O=C1C(=CNC(=O)N1)CC(O)C(O)C(O)COP(=O)(O)O | | InChi: | InChI=1S/C9H15N2O9P/c12-5(1-4-2-10-9(16)11-8(4)15)7(14)6(13)3-20-21(17,18)19/h2,5-7,12-14H,1,3H2,(H2,17,18,19)(H2,10,11,15,16)/t5-,6+,7-/m0/s1 | | Synonyms: | 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol | | Definition date: | 2012-08-16 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-26 | | Identifier: | 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol |
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 | | INS | | Name: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE | | Formula: | C6 H12 O6 | | SMILES: | OC1C(O)C(O)C(O)C(O)C1O | | InChi: | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- | | Synonyms: | MYO-INOSITOL | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol |
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 | | IO8 | | Name: | 2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid | | Formula: | C15 H14 N4 O3 | | SMILES: | NCC1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O | | InChi: | InChI=1S/C15H14N4O3/c16-6-13-18-12(15(22)19(13)8-14(20)21)5-9-7-17-11-4-2-1-3-10(9)11/h1-5,7,17H,6,8,16H2,(H,20,21)/b12-5- | | Synonyms: | CHROMOPHORE (GLY-TRP-GLY) | | Definition date: | 2022-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-04 | | Identifier: | 2-[(4~{Z})-2-(aminomethyl)-4-(1~{H}-indol-3-ylmethylidene)-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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 | | 13E | | Name: | N-[(2S)-2-amino-3-phenylpropyl]-L-methionine | | Formula: | C14 H22 N2 O2 S | | SMILES: | O=C(O)C(NCC(N)Cc1ccccc1)CCSC | | InChi: | InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1 | | Definition date: | 2012-10-02 | | Last modified: | 2024-09-27 | | Release date: | 2012-12-07 | | Identifier: | N-[(2S)-2-amino-3-phenylpropyl]-L-methionine |
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 | | IOD | | Name: | IODIDE ION | | Formula: | I | | SMILES: | [I-] | | InChi: | InChI=1S/HI/h1H/p-1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | iodide |
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 | | 13J | | Name: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide | | Formula: | C29 H33 N7 O2 | | SMILES: | O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 | | InChi: | InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1 | | Definition date: | 2012-10-03 | | Last modified: | 2024-09-27 | | Release date: | 2012-11-09 | | Identifier: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide |
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