![9K2 9K2](https://data.pdbj.org/pdbjplus/data/cc/svg/9K2.svg) | 9K2 | Name: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | Formula: | C17 H18 F N3 | SMILES: | CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C | InChi: | InChI=1S/C17H18FN3/c1-11-8-13(18)5-6-14(11)12-4-7-16-15(9-12)17(20-19-16)10-21(2)3/h4-9H,10H2,1-3H3,(H,19,20) | Definition date: | 2017-05-26 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
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![9KZ 9KZ](https://data.pdbj.org/pdbjplus/data/cc/svg/9KZ.svg) | 9KZ | Name: | ethyl 2,4-dimethylquinoline-3-carboxylate | Formula: | C14 H15 N O2 | SMILES: | CCOC(=O)c1c(C)nc2ccccc2c1C | InChi: | InChI=1S/C14H15NO2/c1-4-17-14(16)13-9(2)11-7-5-6-8-12(11)15-10(13)3/h5-8H,4H2,1-3H3 | Definition date: | 2017-05-31 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | ethyl 2,4-dimethylquinoline-3-carboxylate |
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![9M2 9M2](https://data.pdbj.org/pdbjplus/data/cc/svg/9M2.svg) | 9M2 | Name: | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | Formula: | C24 H28 F N5 O | SMILES: | CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C | InChi: | InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27) | Definition date: | 2017-06-06 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
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![9M8 9M8](https://data.pdbj.org/pdbjplus/data/cc/svg/9M8.svg) | 9M8 | Name: | 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | Formula: | C25 H30 F N5 O | SMILES: | CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C | InChi: | InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3 | Definition date: | 2017-06-07 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine |
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![9RH 9RH](https://data.pdbj.org/pdbjplus/data/cc/svg/9RH.svg) | 9RH | Name: | 2,2,2-trifluoromethyl acetophenone hydrate | Formula: | C8 H7 F3 O2 | SMILES: | OC(O)(c1ccccc1)C(F)(F)F | InChi: | InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H | Definition date: | 2017-07-03 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 2,2,2-tris(fluoranyl)-1-phenyl-ethane-1,1-diol |
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![B9N B9N](https://data.pdbj.org/pdbjplus/data/cc/svg/B9N.svg) | B9N | Name: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid | Formula: | C24 H22 O7 S | SMILES: | COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O | InChi: | InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1 | Definition date: | 2017-09-26 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid |
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![B9Z B9Z](https://data.pdbj.org/pdbjplus/data/cc/svg/B9Z.svg) | B9Z | Name: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid | Formula: | C24 H22 O5 S | SMILES: | COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2 | InChi: | InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1 | Definition date: | 2017-09-28 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid |
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![A6R A6R](https://data.pdbj.org/pdbjplus/data/cc/svg/A6R.svg) | A6R | Name: | arsenoplatin-1 | Formula: | C4 H8 As N2 O4 Pt | SMILES: | CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1 | InChi: | InChI=1S/C4H8AsN2O4.Pt/c1-3(6)10-5(8,9)11-4(2)7 | Definition date: | 2017-03-28 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 3,7-dimethyl-1,1-bis(oxidanyl)-2,8-dioxa-4,6-diaza-1$l^{5}-arsa-5$l^{3}-platinabicyclo[3.3.0]octa-3,6-diene |
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![C8G C8G](https://data.pdbj.org/pdbjplus/data/cc/svg/C8G.svg) | C8G | Name: | 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one | Formula: | C18 H24 Cl2 N4 O3 | SMILES: | O=C(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC | InChi: | InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3 | Definition date: | 2017-09-18 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one |
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![F5J F5J](https://data.pdbj.org/pdbjplus/data/cc/svg/F5J.svg) | F5J | Name: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Formula: | C17 H18 N4 O4 | SMILES: | c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N | InChi: | InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1 | Definition date: | 2018-02-28 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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![FGJ FGJ](https://data.pdbj.org/pdbjplus/data/cc/svg/FGJ.svg) | FGJ | Name: | (2R)-3-hydroxypropane-1,2-diyl dihexanoate | Formula: | C15 H28 O5 | SMILES: | C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O | InChi: | InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1 | Definition date: | 2018-03-29 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2R)-3-hydroxypropane-1,2-diyl dihexanoate |
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![EKN EKN](https://data.pdbj.org/pdbjplus/data/cc/svg/EKN.svg) | EKN | Name: | (2~{S})-2-(2-azanylethylamino)butanedioic acid | Formula: | C6 H12 N2 O4 | SMILES: | NCCN[CH](CC(O)=O)C(O)=O | InChi: | InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1 | Definition date: | 2018-03-26 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2~{S})-2-(2-azanylethylamino)butanedioic acid |
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![EKQ EKQ](https://data.pdbj.org/pdbjplus/data/cc/svg/EKQ.svg) | EKQ | Name: | (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid | Formula: | C10 H16 N2 O8 | SMILES: | OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O | InChi: | InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1 | Definition date: | 2018-03-26 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid |
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![BNC BNC](https://data.pdbj.org/pdbjplus/data/cc/svg/BNC.svg) | BNC | Name: | 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL | Formula: | C23 H40 O3 | SMILES: | OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4 | InChi: | InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1 | Definition date: | 2001-12-12 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylpropyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (non-preferred name) |
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![8QF 8QF](https://data.pdbj.org/pdbjplus/data/cc/svg/8QF.svg) | 8QF | Name: | [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate | Formula: | C28 H50 O12 S3 | SMILES: | C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O | InChi: | InChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1 | Definition date: | 2017-08-25 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
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![8X8 8X8](https://data.pdbj.org/pdbjplus/data/cc/svg/8X8.svg) | 8X8 | Name: | ~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate | Formula: | C20 H29 N3 O5 | SMILES: | CC(C)(C)OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)NCc2ccccc2 | InChi: | InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-16,24H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16+/m0/s1 | Definition date: | 2017-03-21 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | ~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate |
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![92K 92K](https://data.pdbj.org/pdbjplus/data/cc/svg/92K.svg) | 92K | Name: | Isatinic acid | Formula: | C8 H7 N O3 | SMILES: | Nc1ccccc1C(=O)C(O)=O | InChi: | InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12) | Definition date: | 2017-04-08 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid |
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![93T 93T](https://data.pdbj.org/pdbjplus/data/cc/svg/93T.svg) | 93T | Name: | 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid | Formula: | C17 H16 Br N3 O2 | SMILES: | Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3 | InChi: | InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23) | Definition date: | 2017-04-13 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid |
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![94T 94T](https://data.pdbj.org/pdbjplus/data/cc/svg/94T.svg) | 94T | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate | Formula: | C12 H20 N2 O12 P2 | SMILES: | CCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O | InChi: | InChI=1S/C12H20N2O12P2/c1-2-5-23-27(19,20)26-28(21,22)24-6-7-9(16)10(17)11(25-7)14-4-3-8(15)13-12(14)18/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,13,15,18)/t7-,9-,10-,11-/m1/s1 | Definition date: | 2017-04-18 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate |
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![95B 95B](https://data.pdbj.org/pdbjplus/data/cc/svg/95B.svg) | 95B | Name: | Azotochelin | Formula: | C20 H22 N2 O8 | SMILES: | OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O | InChi: | InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1 | Definition date: | 2017-04-21 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid |
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![9GV 9GV](https://data.pdbj.org/pdbjplus/data/cc/svg/9GV.svg) | 9GV | Name: | 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide | Formula: | C22 H20 F N5 O4 S | SMILES: | c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O | InChi: | InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29) | Definition date: | 2017-05-10 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide |
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![9JA 9JA](https://data.pdbj.org/pdbjplus/data/cc/svg/9JA.svg) | 9JA | Name: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine | Formula: | C17 H18 B F3 N3 O6 S | SMILES: | CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O | InChi: | InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+ | Definition date: | 2017-05-15 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine |
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![9JJ 9JJ](https://data.pdbj.org/pdbjplus/data/cc/svg/9JJ.svg) | 9JJ | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C35 H37 B F3 N7 O17 P2 | SMILES: | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67 | InChi: | InChI=1S/C35H36BF3N7O17P2/c37-35(38,39)19-4-7-20(8-5-19)59-21-6-3-18-12-56-36(51,22(18)10-21)62-29-27(48)24(61-34(29)45-9-1-2-17(11-45)31(41)50)14-58-65(54,55)63-64(52,53)57-13-23-26(47)28(49)33(60-23)46-16-44-25-30(40)42-15-43-32(25)46/h1-11,15-16,23-24,26-29,33-34,47-49,51H,12-14H2,(H5-,40,41,42,43,50,52,53,54,55)/p+1/t23-,24-,26-,27-,28-,29-,33-,34-/m1/s1 | Definition date: | 2017-05-15 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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![9JM 9JM](https://data.pdbj.org/pdbjplus/data/cc/svg/9JM.svg) | 9JM | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C36 H38 B N9 O18 P2 | SMILES: | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67 | InChi: | InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1 | Definition date: | 2017-05-15 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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![CV8 CV8](https://data.pdbj.org/pdbjplus/data/cc/svg/CV8.svg) | CV8 | Name: | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone | Formula: | C21 H30 N2 O5 | SMILES: | COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3 | InChi: | InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+ | Definition date: | 2017-12-06 | Last modified: | 2018-05-11 | Release date: | 2018-05-16 | Identifier: | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone |
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