 | | QOT | | Name: | 3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione | | Formula: | C16 H12 O5 | | SMILES: | COc1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1 | | InChi: | InChI=1S/C16H12O5/c1-20-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)21-2/h3-7,17H,1-2H3 | | Definition date: | 2022-11-10 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione |
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 | | QP3 | | Name: | 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione | | Formula: | C16 H12 O5 | | SMILES: | COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1 | | InChi: | InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3 | | Definition date: | 2022-11-10 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione |
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 | | QPF | | Name: | 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione | | Formula: | C15 H10 O5 | | SMILES: | COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12 | | InChi: | InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3 | | Definition date: | 2022-11-10 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione |
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 | | QPO | | Name: | 3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione | | Formula: | C15 H10 O5 | | SMILES: | COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 | | InChi: | InChI=1S/C15H10O5/c1-20-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 | | Definition date: | 2022-11-10 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione |
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 | | QTX | | Name: | ~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C25 H19 Cl2 N7 O | | SMILES: | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5 | | InChi: | InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33) | | Definition date: | 2022-11-15 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | ~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | QU6 | | Name: | ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C26 H23 N7 O2 | | SMILES: | COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1 | | InChi: | InChI=1S/C26H23N7O2/c1-16-9-10-17(26(34)29-19-7-4-8-20(13-19)35-3)12-22(16)30-24-21-15-28-33(2)25(21)32-23(31-24)18-6-5-11-27-14-18/h4-15H,1-3H3,(H,29,34)(H,30,31,32) | | Definition date: | 2022-11-15 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | QUU | | Name: | ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide | | Formula: | C26 H20 F3 N7 O | | SMILES: | Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc(nc12)c5cccnc5 | | InChi: | InChI=1S/C26H20F3N7O/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-6-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35) | | Definition date: | 2022-11-15 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide |
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 | | R0O | | Name: | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C32 H32 F3 N9 O | | SMILES: | CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F | | InChi: | InChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41) | | Definition date: | 2022-11-21 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | R0T | | Name: | 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C30 H24 F3 N9 O | | SMILES: | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6 | | InChi: | InChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40) | | Definition date: | 2022-11-21 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | R0X | | Name: | ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C27 H25 N7 O3 | | SMILES: | COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1 | | InChi: | InChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33) | | Definition date: | 2022-11-21 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | R3K | | Name: | pyridine-2,5-dicarboxylic acid | | Formula: | C7 H5 N O4 | | SMILES: | OC(=O)c1ccc(cn1)C(=O)O | | InChi: | InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12) | | Definition date: | 2022-06-15 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | pyridine-2,5-dicarboxylic acid |
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 | | R3L | | Name: | 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C26 H23 N7 O | | SMILES: | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5 | | InChi: | InChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32) | | Definition date: | 2022-11-23 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | R9H | | Name: | Anderson-Evans polyoxometalate (biotin-functionalised) | | Formula: | C28 H42 Mn Mo6 N6 O28 S2 | | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20 | | InChi: | InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c2*18-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12 | | Definition date: | 2022-11-28 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 |
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 | | RF6 | | Name: | 4,6-diethylpyrimidin-2-amine | | Formula: | C8 H13 N3 | | SMILES: | CCc1cc(CC)nc(N)n1 | | InChi: | InChI=1S/C8H13N3/c1-3-6-5-7(4-2)11-8(9)10-6/h5H,3-4H2,1-2H3,(H2,9,10,11) | | Synonyms: | 4,6-bis(ethenyl)pyrimidin-2-amine (precursor) | | Definition date: | 2022-11-30 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 4,6-diethylpyrimidin-2-amine |
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 | | N9X | | Name: | Ertapenem | | Formula: | C22 H27 N3 O7 S | | SMILES: | C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1 | | Synonyms: | (3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid | | Definition date: | 2022-08-16 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | (2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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 | | RJU | | Name: | Mn-Mo(6)-N(2)-O(24)-C(8) cluster | | Formula: | C8 H16 Mn Mo6 N2 O24 | | SMILES: | NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2 | | InChi: | InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8 | | Synonyms: | amine-functionalised Anderson-Evans polyoxometalate | | Definition date: | 2022-11-30 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine |
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 | | RLD | | Name: | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one | | Formula: | C24 H22 N4 O2 | | SMILES: | C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5 | | InChi: | InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3 | | Definition date: | 2020-02-14 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one |
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 | | LWK | | Name: | (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione | | Formula: | C25 H27 N3 O3 | | SMILES: | O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1 | | InChi: | InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1 | | Definition date: | 2022-03-09 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
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 | | Q8Z | | Name: | ~{N}-methoxy-~{N}-methyl-benzenesulfonamide | | Formula: | C8 H11 N O3 S | | SMILES: | CON(C)[S](=O)(=O)c1ccccc1 | | InChi: | InChI=1S/C8H11NO3S/c1-9(12-2)13(10,11)8-6-4-3-5-7-8/h3-7H,1-2H3 | | Definition date: | 2022-10-17 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | ~{N}-methoxy-~{N}-methyl-benzenesulfonamide |
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 | | Q96 | | Name: | 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide | | Formula: | C8 H13 N3 O2 S | | SMILES: | CNc1ccc(cc1N)[S](=O)(=O)NC | | InChi: | InChI=1S/C8H13N3O2S/c1-10-8-4-3-6(5-7(8)9)14(12,13)11-2/h3-5,10-11H,9H2,1-2H3 | | Definition date: | 2022-10-17 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide |
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 | | Q9I | | Name: | 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide | | Formula: | C8 H10 Cl N O3 S | | SMILES: | CON(C)[S](=O)(=O)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C8H10ClNO3S/c1-10(13-2)14(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3 | | Definition date: | 2022-10-17 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide |
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 | | QA9 | | Name: | 1-(4-aminophenyl)sulfonylguanidine | | Formula: | C7 H10 N4 O2 S | | SMILES: | NC(=N)N[S](=O)(=O)c1ccc(N)cc1 | | InChi: | InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) | | Definition date: | 2022-10-17 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | 1-(4-aminophenyl)sulfonylguanidine |
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 | | TKF | | Name: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide | | Formula: | C27 H23 F3 N6 O S | | SMILES: | FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1 | | InChi: | InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1 | | Definition date: | 2022-07-26 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide |
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 | | TO0 | | 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 unbound form | | Formula: | C61 H79 N13 O7 | | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | | InChi: | InChI=1S/C61H79N13O7/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/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | | Definition date: | 2022-07-27 | | Last modified: | 2023-03-03 | | Release date: | 2023-03-08 | | Identifier: | (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 |
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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: | 2023-03-03 | | 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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