 | | 2FP | | Name: | 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) | | Formula: | C6 H14 O12 P2 | | SMILES: | O=P(OCC(O)C(O)C(O)C(=O)COP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 1,6-di-O-phosphono-D-sorbose |
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 | | 2GI | | Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | | Formula: | C23 H27 N9 O | | SMILES: | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25 | | InChi: | InChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1 | | Definition date: | 2021-06-15 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
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 | | 2I5 | | Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | | Formula: | C21 H22 Br N9 O2 | | SMILES: | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25 | | InChi: | InChI=1S/C21H22BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h5-6,8,10-11,13,32H,2-4,7,9H2,1H3,(H2,23,24,25)/t13-/m1/s1 | | Definition date: | 2021-06-15 | | Last modified: | 2024-09-27 | | Release date: | 2022-07-20 | | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
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 | | 2JN | | Name: | 2-methyl-D-norleucine | | Formula: | C7 H15 N O2 | | SMILES: | O=C(O)C(N)(CCCC)C | | InChi: | InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1 | | Definition date: | 2013-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2014-02-19 | | Identifier: | 2-methyl-D-norleucine |
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 | | TOO | | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | | Formula: | C61 H81 N13 O7 | | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | | Definition date: | 2022-07-27 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-08 | | Identifier: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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 | | TP2 | | Name: | N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | | Formula: | C14 H20 N2 O3 S2 | | SMILES: | O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2 | | InChi: | InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1 | | Definition date: | 2000-06-13 | | Last modified: | 2024-09-27 | | Identifier: | 1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide |
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 | | 2L4 | | Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | | Formula: | C11 H16 N4 O7 | | SMILES: | O=C1NC(NCC(O)C(O)C(O)CO)=C(N=CC=O)C(=O)N1 | | InChi: | InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1 | | Synonyms: | 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil | | Definition date: | 2013-11-25 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-16 | | Identifier: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
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 | | 2LJ | | Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | | Formula: | C12 H20 N4 O6 | | SMILES: | C1(=O)NC(NC(=C1N=CCC)NCC(O)C(O)C(O)CO)=O | | InChi: | InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1 | | Synonyms: | 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | | Definition date: | 2013-11-27 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-16 | | Identifier: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
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 | | TSL | | Name: | TRANS-ENAMINE INTERMEDIATE OF SULBACTAM | | Formula: | C8 H13 N O5 S | | SMILES: | O=S(O)C(C(NC=CC=O)C(=O)O)(C)C | | InChi: | InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1 | | Definition date: | 2005-07-28 | | Last modified: | 2024-09-27 | | Identifier: | N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine |
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 | | B39 | | Name: | [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate | | Formula: | C21 H25 N5 O4 S | | SMILES: | O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N | | InChi: | InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 | | Definition date: | 2009-04-17 | | Last modified: | 2024-09-27 | | Identifier: | [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate |
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 | | B3T | | Name: | 3-amino-2,3,5-trideoxy-D-threo-pentonic acid | | Formula: | C5 H11 N O3 | | SMILES: | O=C(O)CC(N)C(O)C | | InChi: | InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1 | | Definition date: | 2008-11-10 | | Last modified: | 2024-09-27 | | Identifier: | 3-amino-2,3,5-trideoxy-D-threo-pentonic acid |
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 | | B6D | | Name: | 2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose | | Formula: | C10 H18 N2 O5 | | SMILES: | O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C | | InChi: | InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8-,9+,10-/m1/s1 | | Synonyms: | 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose | | Definition date: | 2008-05-01 | | Last modified: | 2024-09-27 | | Identifier: | 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose |
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 | | B7Z | | Name: | 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | | Formula: | C19 H23 N7 O2 | | SMILES: | CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34 | | InChi: | InChI=1S/C19H23N7O2/c1-2-16(27)25-9-7-24(8-10-25)6-4-14-11-23-26(12-14)18-17-15(3-5-20-18)19(28)22-13-21-17/h3,5,11-13H,2,4,6-10H2,1H3,(H,21,22,28) | | Definition date: | 2017-09-20 | | Last modified: | 2024-09-27 | | Release date: | 2018-05-02 | | Identifier: | 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
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 | | TZ0 | | Name: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one | | Formula: | C22 H22 N6 O3 | | SMILES: | COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O | | InChi: | InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | | Definition date: | 2018-11-06 | | Last modified: | 2024-09-27 | | Release date: | 2019-01-16 | | Identifier: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one |
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 | | BDF | | Name: | beta-D-fructopyranose | | Formula: | C6 H12 O6 | | SMILES: | OC1C(O)(OCC(O)C1O)CO | | InChi: | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 | | Synonyms: | beta-D-fructose | | Definition date: | 2002-11-01 | | Last modified: | 2024-09-27 | | Identifier: | beta-D-fructopyranose |
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 | | BDP | | Name: | beta-D-glucopyranuronic acid | | Formula: | C6 H10 O7 | | SMILES: | O=C(O)C1OC(O)C(O)C(O)C1O | | InChi: | InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1 | | Synonyms: | beta-D-glucuronic acid | | Definition date: | 2001-11-26 | | Last modified: | 2024-09-27 | | Identifier: | beta-D-glucopyranuronic acid |
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 | | BF7 | | Name: | 4-bromo-D-phenylalanine | | Formula: | C9 H10 Br N O2 | | SMILES: | NC(Cc1ccc(cc1)Br)C(=O)O | | InChi: | InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1 | | Definition date: | 2019-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-01 | | Identifier: | 4-bromo-D-phenylalanine |
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 | | VSP | | Name: | N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide | | Formula: | C17 H22 N6 O2 S | | SMILES: | O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC | | InChi: | InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20) | | Definition date: | 2011-07-18 | | Last modified: | 2024-09-27 | | Identifier: | N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide |
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 | | 99Y | | Name: | 4-carboxy-D-phenylalanine | | Formula: | C10 H11 N O4 | | SMILES: | C(N)(Cc1ccc(C(=O)O)cc1)C(=O)O | | InChi: | InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m1/s1 | | Definition date: | 2017-04-11 | | Last modified: | 2024-09-27 | | Release date: | 2017-11-15 | | Identifier: | 4-carboxy-D-phenylalanine |
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 | | 9C1 | | Name: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose | | Formula: | C10 H16 Cl N O6 | | SMILES: | C(=C/CCl)C(=O)NC1C(C(C(CO)OC1O)O)O | | InChi: | InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1 | | Synonyms: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose | | Definition date: | 2017-04-18 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-18 | | Identifier: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
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 | | 9CD | | Name: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose | | Formula: | C10 H17 N O6 | | SMILES: | OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O | | InChi: | InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1 | | Synonyms: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose | | Definition date: | 2017-04-18 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-18 | | Identifier: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
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 | | W2P | | Name: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide | | Formula: | C27 H28 Cl F3 N6 O2 | | SMILES: | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4 | | InChi: | InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35) | | Definition date: | 2012-12-06 | | Last modified: | 2024-09-27 | | Release date: | 2013-01-11 | | Identifier: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide |
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 | | BFN | | Name: | 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid | | Formula: | C18 H23 F N2 O9 | | SMILES: | O=C(c1ccccc1)NCC(O)C(O)C2OC(O)(C(=O)O)C(F)C(O)C2NC(=O)C | | InChi: | InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1 | | Synonyms: | 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid | | Definition date: | 2007-11-07 | | Last modified: | 2024-09-27 | | Identifier: | 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid |
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 | | BG3 | | Name: | 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID | | Formula: | C6 H11 N O5 S | | SMILES: | O=S(=O)(O)C1NC(C(=O)O)C(C)C1 | | InChi: | InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1 | | Definition date: | 2004-07-14 | | Last modified: | 2024-09-27 | | Identifier: | (3R,5S)-3-methyl-5-sulfo-D-proline |
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 | | BG4 | | Name: | 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID | | Formula: | C7 H14 N2 O3 | | SMILES: | O=C(O)C1NC(N(O)C)CC1C | | InChi: | InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1 | | Definition date: | 2004-07-14 | | Last modified: | 2024-09-27 | | Identifier: | (3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline |
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