![Q9H Q9H](https://data.pdbj.org/pdbjplus/data/cc/svg/Q9H.svg) | Q9H | Name: | (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol | Formula: | C25 H31 N11 O8 | SMILES: | NCCNc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O | InChi: | InChI=1S/C25H31N11O8/c26-3-4-28-21-15-22(31-9-30-21)35(10-33-15)24-18(40)17(39)12(44-24)7-42-5-1-2-13-34-14-20(27)29-8-32-23(14)36(13)25-19(41)16(38)11(6-37)43-25/h8-12,16-19,24-25,37-41H,3-7,26H2,(H2,27,29,32)(H,28,30,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1 | Definition date: | 2020-05-28 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
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![Q9K Q9K](https://data.pdbj.org/pdbjplus/data/cc/svg/Q9K.svg) | Q9K | Name: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol | Formula: | C26 H34 N12 O7 | SMILES: | NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 | InChi: | InChI=1S/C26H34N12O7/c27-4-2-6-36(7-12-17(40)19(42)25(44-12)37-11-34-15-21(28)30-9-32-23(15)37)5-1-3-14-35-16-22(29)31-10-33-24(16)38(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,39-43H,2,4-8,27H2,(H2,28,30,32)(H2,29,31,33)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1 | Definition date: | 2020-05-28 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol |
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![Q9N Q9N](https://data.pdbj.org/pdbjplus/data/cc/svg/Q9N.svg) | Q9N | Name: | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide | Formula: | C27 H34 N12 O8 | SMILES: | NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 | InChi: | InChI=1S/C27H34N12O8/c28-5-1-4-15(40)31-7-12-18(41)21(44)27(46-12)39-14(37-17-23(30)33-10-35-25(17)39)3-2-6-45-8-13-19(42)20(43)26(47-13)38-11-36-16-22(29)32-9-34-24(16)38/h9-13,18-21,26-27,41-44H,1,4-8,28H2,(H,31,40)(H2,29,32,34)(H2,30,33,35)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1 | Definition date: | 2020-05-28 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide |
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![11R 11R](https://data.pdbj.org/pdbjplus/data/cc/svg/11R.svg) | 11R | Name: | RUTHENIUM WIRE, 11 CARBON LINKER | Formula: | C51 H75 N7 O Ru | SMILES: | CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12 | InChi: | InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31 | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | Definition date: | 2006-02-27 | Last modified: | 2021-05-21 | Identifier: | [(1R,1'R,2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(1S,4aS,10S)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(1R,6S)-6-[(1R,2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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![EA9 EA9](https://data.pdbj.org/pdbjplus/data/cc/svg/EA9.svg) | EA9 | Name: | (4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one | Formula: | C27 H26 N4 O4 | SMILES: | CCCOc1ccc(cc1OC)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24 | InChi: | InChI=1S/C27H26N4O4/c1-3-13-35-21-11-10-18(14-22(21)34-2)26-23-24(19-8-4-5-9-20(19)32)29-30-25(23)27(33)31(26)16-17-7-6-12-28-15-17/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,29,30)/t26-/m1/s1 | Definition date: | 2019-12-03 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | (4~{R})-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
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![EAF EAF](https://data.pdbj.org/pdbjplus/data/cc/svg/EAF.svg) | EAF | Name: | (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one | Formula: | C25 H22 N4 O3 | SMILES: | CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24 | InChi: | InChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1 | Definition date: | 2019-12-03 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | (4~{R})-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
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![FK0 FK0](https://data.pdbj.org/pdbjplus/data/cc/svg/FK0.svg) | FK0 | Name: | 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol | Formula: | C12 H8 Br Cl F N5 O | SMILES: | Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1 | InChi: | InChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19) | Definition date: | 2020-05-27 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol |
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![DG4 DG4](https://data.pdbj.org/pdbjplus/data/cc/svg/DG4.svg) | DG4 | Name: | phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate | Formula: | C3 H8 O10 P2 | SMILES: | O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O | InChi: | InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m0/s1 | Synonyms: | glycerate 1,3-biphosphate | Definition date: | 2008-12-18 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | phosphono (2~{S})-2-oxidanyl-3-phosphonooxy-propanoate |
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![N55 N55](https://data.pdbj.org/pdbjplus/data/cc/svg/N55.svg) | N55 | Name: | 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol | Formula: | C18 H15 Cl N2 O | SMILES: | Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3 | InChi: | InChI=1S/C18H15ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h2-12,17,22H,1H2/t17-/m1/s1 | Definition date: | 2019-11-12 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol |
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![N5W N5W](https://data.pdbj.org/pdbjplus/data/cc/svg/N5W.svg) | N5W | Name: | 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole | Formula: | C17 H13 F3 N2 | SMILES: | FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2 | InChi: | InChI=1S/C17H13F3N2/c18-17(19,20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-22-10-9-21-12-22/h1-10,12H,11H2 | Definition date: | 2019-11-12 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole |
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![N5Z N5Z](https://data.pdbj.org/pdbjplus/data/cc/svg/N5Z.svg) | N5Z | Name: | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole | Formula: | C18 H15 F N2 | SMILES: | Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2 | InChi: | InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+ | Definition date: | 2019-11-12 | Last modified: | 2021-05-21 | Release date: | 2021-05-26 | Identifier: | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole |
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![RYT RYT](https://data.pdbj.org/pdbjplus/data/cc/svg/RYT.svg) | RYT | Name: | pentadecaphosphate | Formula: | H17 O46 P15 | SMILES: | O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O | InChi: | InChI=1S/H17O46P15/c1-47(2,3)33-49(7,8)35-51(11,12)37-53(15,16)39-55(19,20)41-57(23,24)43-59(27,28)45-61(31,32)46-60(29,30)44-58(25,26)42-56(21,22)40-54(17,18)38-52(13,14)36-50(9,10)34-48(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H2,1,2,3)(H2,4,5,6) | Synonyms: | bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate | Definition date: | 2020-11-04 | Last modified: | 2021-05-20 | Release date: | 2021-05-19 | Identifier: | bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate |
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![YQM YQM](https://data.pdbj.org/pdbjplus/data/cc/svg/YQM.svg) | YQM | Name: | Eravacycline | Formula: | C27 H31 F N4 O8 | SMILES: | O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1 | InChi: | InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1 | Definition date: | 2021-03-23 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide |
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![XBY XBY](https://data.pdbj.org/pdbjplus/data/cc/svg/XBY.svg) | XBY | Name: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide | Formula: | C20 H20 F3 N3 O2 | SMILES: | c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F | InChi: | InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1 | Definition date: | 2020-12-09 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide |
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![XC7 XC7](https://data.pdbj.org/pdbjplus/data/cc/svg/XC7.svg) | XC7 | Name: | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Formula: | C19 H19 F3 N6 O | SMILES: | c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C | InChi: | InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1 | Definition date: | 2020-12-10 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
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![XCD XCD](https://data.pdbj.org/pdbjplus/data/cc/svg/XCD.svg) | XCD | Name: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide | Formula: | C21 H19 F3 N4 O2 | SMILES: | Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4 | InChi: | InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1 | Definition date: | 2020-12-10 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide |
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![QN5 QN5](https://data.pdbj.org/pdbjplus/data/cc/svg/QN5.svg) | QN5 | Name: | 2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid | Formula: | C11 H11 N O2 | SMILES: | Cc1[nH]c2ccccc2c1CC(O)=O | InChi: | InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14) | Synonyms: | 2-Methylindole-3-acetic acid | Definition date: | 2020-07-08 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid |
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![XCM XCM](https://data.pdbj.org/pdbjplus/data/cc/svg/XCM.svg) | XCM | Name: | 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Formula: | C21 H22 F3 N5 O | SMILES: | Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4 | InChi: | InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1 | Definition date: | 2020-12-11 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
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![XCV XCV](https://data.pdbj.org/pdbjplus/data/cc/svg/XCV.svg) | XCV | Name: | N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Formula: | C21 H19 F3 N6 O | SMILES: | c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N | InChi: | InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1 | Definition date: | 2020-12-11 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
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![QOB QOB](https://data.pdbj.org/pdbjplus/data/cc/svg/QOB.svg) | QOB | Name: | ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide | Formula: | C26 H40 N4 O6 | SMILES: | C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O | InChi: | InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1 | Synonyms: | Syrbactin inhibitor | Definition date: | 2020-07-09 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide |
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![QOE QOE](https://data.pdbj.org/pdbjplus/data/cc/svg/QOE.svg) | QOE | Name: | (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide | Formula: | C24 H36 N4 O6 | SMILES: | C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O | InChi: | InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1 | Synonyms: | HB335 | Definition date: | 2020-07-09 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide |
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![QOH QOH](https://data.pdbj.org/pdbjplus/data/cc/svg/QOH.svg) | QOH | Name: | 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide | Formula: | C28 H52 N4 O6 | SMILES: | CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O | InChi: | InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1 | Synonyms: | Syrbactin inhibitor | Definition date: | 2020-07-09 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide |
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![XE7 XE7](https://data.pdbj.org/pdbjplus/data/cc/svg/XE7.svg) | XE7 | Name: | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide | Formula: | C19 H19 F3 N6 O2 | SMILES: | c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C | InChi: | InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1 | Definition date: | 2020-12-14 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide |
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![V5W V5W](https://data.pdbj.org/pdbjplus/data/cc/svg/V5W.svg) | V5W | Name: | 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide | Formula: | C23 H28 Cl2 N6 O3 | SMILES: | Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)c1 | InChi: | InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30) | Synonyms: | 2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide | Definition date: | 2021-04-19 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide |
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![V62 V62](https://data.pdbj.org/pdbjplus/data/cc/svg/V62.svg) | V62 | Name: | 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide | Formula: | C25 H32 Br2 N6 O3 | SMILES: | Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br | InChi: | InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32) | Definition date: | 2021-04-19 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide |
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