![FT5 FT5](https://data.pdbj.org/pdbjplus/data/cc/svg/FT5.svg) | FT5 | Name: | (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid | Formula: | C7 H12 O5 | SMILES: | O[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)/t3-,4+,5-,6- | Definition date: | 2018-07-25 | Last modified: | 2019-09-04 | Release date: | 2019-07-24 | Identifier: | (3~{R})-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
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![MCQ MCQ](https://data.pdbj.org/pdbjplus/data/cc/svg/MCQ.svg) | MCQ | Name: | {(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C18 H25 N3 O5 S2 | SMILES: | C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2ccc(O)cc2)SCCO | InChi: | InChI=1S/C18H25N3O5S2/c1-27-8-6-13(19)17-20-15(18(26)21(17)10-14(24)25)16(28-9-7-22)11-2-4-12(23)5-3-11/h2-5,13,15-16,22-23H,6-10,19H2,1H3,(H,24,25)/t13-,15-,16+/m1/s1 | Definition date: | 2015-12-22 | Last modified: | 2019-09-04 | Release date: | 2017-01-11 | Identifier: | {(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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![61P 61P](https://data.pdbj.org/pdbjplus/data/cc/svg/61P.svg) | 61P | Name: | 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name) | Formula: | C30 H30 N8 O2 | SMILES: | C(=NNC(C(N)Cc1nc2c(c1)cccc2)=O)c3cc(ccc3)[C@H]=NNC(=O)C(N)Cc4cnc5c4cccc5 | InChi: | InChI=1S/C30H30N8O2/c31-25(14-22-18-33-28-11-4-2-9-24(22)28)29(39)37-34-16-19-6-5-7-20(12-19)17-35-38-30(40)26(32)15-23-13-21-8-1-3-10-27(21)36-23/h1-13,16-18,25-26,33,36H,14-15,31-32H2,(H,37,39)(H,38,40)/b34-16+,35-17?/t25-,26?/m0/s1 | Definition date: | 2016-01-13 | Last modified: | 2019-09-04 | Release date: | 2016-07-20 | Identifier: | 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name) |
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![7AF 7AF](https://data.pdbj.org/pdbjplus/data/cc/svg/7AF.svg) | 7AF | Name: | ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid | Formula: | C21 H36 N3 O5 P | SMILES: | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C | InChi: | InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1 | Definition date: | 2016-09-22 | Last modified: | 2019-09-04 | Release date: | 2016-12-21 | Identifier: | ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
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![5DV 5DV](https://data.pdbj.org/pdbjplus/data/cc/svg/5DV.svg) | 5DV | Name: | methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate | Formula: | C20 H19 Cl N3 O3 P | SMILES: | N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N | InChi: | InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1 | Definition date: | 2015-09-11 | Last modified: | 2019-09-04 | Release date: | 2016-02-17 | Identifier: | methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate |
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![OBV OBV](https://data.pdbj.org/pdbjplus/data/cc/svg/OBV.svg) | OBV | Name: | 12,18-DIDECARBOXY-SIROHEME | Formula: | C40 H44 Fe N4 O12 | SMILES: | O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O | InChi: | InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27 | Definition date: | 2014-05-23 | Last modified: | 2019-09-04 | Release date: | 2014-06-11 | Identifier: | {3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+) |
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![57O 57O](https://data.pdbj.org/pdbjplus/data/cc/svg/57O.svg) | 57O | Name: | (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid | Formula: | C9 H11 N O4 | SMILES: | Cc1c(O)nc(c(C)c1O)CC(O)=O | InChi: | InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14) | Definition date: | 2015-08-11 | Last modified: | 2019-09-04 | Release date: | 2016-10-26 | Identifier: | (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid |
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![8UB 8UB](https://data.pdbj.org/pdbjplus/data/cc/svg/8UB.svg) | 8UB | Name: | 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one | Formula: | C14 H10 N2 O S | SMILES: | O=C1Nc2ccccc2N=C1C=Cc3sccc3 | InChi: | InChI=1S/C14H10N2OS/c17-14-13(8-7-10-4-3-9-18-10)15-11-5-1-2-6-12(11)16-14/h1-9H,(H,16,17) | Definition date: | 2017-03-09 | Last modified: | 2019-09-04 | Release date: | 2018-05-16 | Identifier: | 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one |
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![6G6 6G6](https://data.pdbj.org/pdbjplus/data/cc/svg/6G6.svg) | 6G6 | Name: | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate | Formula: | C13 H21 Cl2 N5 O16 P4 | SMILES: | OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O-])(O)=O | InChi: | InChI=1S/C13H21Cl2N5O16P4/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(32-2)7(21)5(34-11)3-33-40(30,31)36-38(25,26)13(14,15)37(23,24)35-39(27,28)29/h4-5,7-8,11,21H,3H2,1-2H3,(H7-,16,17,18,22,23,24,25,26,27,28,29,30,31)/t5-,7-,8-,11-/m1/s1 | Definition date: | 2016-04-05 | Last modified: | 2019-09-04 | Release date: | 2017-05-10 | Identifier: | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate |
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![DJ3 DJ3](https://data.pdbj.org/pdbjplus/data/cc/svg/DJ3.svg) | DJ3 | Name: | 5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid | Formula: | C20 H30 O3 | SMILES: | CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O | InChi: | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 | Definition date: | 2017-03-23 | Last modified: | 2019-09-04 | Release date: | 2017-08-23 | Identifier: | 4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid |
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![4S4 4S4](https://data.pdbj.org/pdbjplus/data/cc/svg/4S4.svg) | 4S4 | Name: | N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine | Formula: | C14 H11 Br2 N3 O4 | SMILES: | C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2 | InChi: | InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21) | Definition date: | 2015-05-19 | Last modified: | 2019-09-04 | Release date: | 2015-07-15 | Identifier: | N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine |
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![TSP TSP](https://data.pdbj.org/pdbjplus/data/cc/svg/TSP.svg) | TSP | Name: | 3'-THIO-THYMIDINE-5'-PHOSPHATE | Formula: | C10 H15 N2 O7 P S | SMILES: | P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)=C2 | InChi: | InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2019-09-04 | Identifier: | 3'-thiothymidine 5'-(dihydrogen phosphate) |
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![H82 H82](https://data.pdbj.org/pdbjplus/data/cc/svg/H82.svg) | H82 | Name: | 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide | Formula: | C28 H29 F3 N5 O4 | SMILES: | COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5 | InChi: | InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)/p+1 | Definition date: | 2018-11-21 | Last modified: | 2019-09-04 | Release date: | 2019-02-20 | Identifier: | 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
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![C3R C3R](https://data.pdbj.org/pdbjplus/data/cc/svg/C3R.svg) | C3R | Name: | Carolacton | Formula: | C25 H40 O8 | SMILES: | CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)CCC[CH]1C | InChi: | InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1 | Definition date: | 2017-05-19 | Last modified: | 2019-09-04 | Release date: | 2018-02-28 | Identifier: | (~{E},3~{R},4~{R},6~{R})-8-[(2~{S},3~{S},7~{R},8~{E},10~{R},11~{R})-3,7-dimethyl-10,11-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxidanylidene-non-7-enoic acid |
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![WPL WPL](https://data.pdbj.org/pdbjplus/data/cc/svg/WPL.svg) | WPL | Name: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid | Formula: | C8 H14 O5 | SMILES: | C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1 | Definition date: | 2014-01-15 | Last modified: | 2019-09-01 | Release date: | 2014-11-05 | Identifier: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
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![FQZ FQZ](https://data.pdbj.org/pdbjplus/data/cc/svg/FQZ.svg) | FQZ | Name: | (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid | Formula: | C8 H14 O4 | SMILES: | C[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1 | Definition date: | 2018-07-25 | Last modified: | 2019-09-01 | Release date: | 2019-07-24 | Identifier: | (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(oxidanyl)cyclohexane-1-carboxylic acid |
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![FSQ FSQ](https://data.pdbj.org/pdbjplus/data/cc/svg/FSQ.svg) | FSQ | Name: | (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid | Formula: | C8 H14 O5 | SMILES: | C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1 | Definition date: | 2018-07-25 | Last modified: | 2019-09-01 | Release date: | 2019-07-24 | Identifier: | (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
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![K0W K0W](https://data.pdbj.org/pdbjplus/data/cc/svg/K0W.svg) | K0W | Name: | [(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate | Formula: | C6 H20 O30 P8 | SMILES: | O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O | InChi: | InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+/m0/s1 | Definition date: | 2019-04-13 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | [(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate |
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![K3Z K3Z](https://data.pdbj.org/pdbjplus/data/cc/svg/K3Z.svg) | K3Z | Name: | (E)-3-(4-methoxyphenyl)acrylic acid | Formula: | C10 H10 O3 | SMILES: | COc1ccc(C=CC(O)=O)cc1 | InChi: | InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ | Definition date: | 2019-04-17 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | (~{E})-3-(4-methoxyphenyl)prop-2-enoic acid |
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![K4J K4J](https://data.pdbj.org/pdbjplus/data/cc/svg/K4J.svg) | K4J | Name: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid | Formula: | C28 H23 B F2 N2 O6 | SMILES: | C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O | InChi: | InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1 | Definition date: | 2018-10-29 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid |
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![K4M K4M](https://data.pdbj.org/pdbjplus/data/cc/svg/K4M.svg) | K4M | Name: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid | Formula: | C27 H21 B F2 N4 O4 | SMILES: | c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F | InChi: | InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35) | Definition date: | 2018-10-29 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid |
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![K4P K4P](https://data.pdbj.org/pdbjplus/data/cc/svg/K4P.svg) | K4P | Name: | 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide | Formula: | C27 H23 B Cl F N2 O6 S | SMILES: | CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6 | InChi: | InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33) | Definition date: | 2018-10-29 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide |
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![K4S K4S](https://data.pdbj.org/pdbjplus/data/cc/svg/K4S.svg) | K4S | Name: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid | Formula: | C26 H24 B F N2 O6 S | SMILES: | CNC(c1c4c(oc1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B(O)O)c(c4)C5CC5)=O | InChi: | InChI=1S/C26H24BFN2O6S/c1-29-26(31)24-21-13-20(15-3-4-15)22(14-23(21)36-25(24)16-5-9-18(28)10-6-16)30(37(2,34)35)19-11-7-17(8-12-19)27(32)33/h5-15,32-33H,3-4H2,1-2H3,(H,29,31) | Definition date: | 2018-10-29 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid |
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![K81 K81](https://data.pdbj.org/pdbjplus/data/cc/svg/K81.svg) | K81 | Name: | N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide | Formula: | C25 H25 F3 N4 O4 | SMILES: | c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4 | InChi: | InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) | Definition date: | 2018-11-08 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide |
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![KHJ KHJ](https://data.pdbj.org/pdbjplus/data/cc/svg/KHJ.svg) | KHJ | Name: | 1,1'-dimethyl-4,4'-bipyridin-1-ium | Formula: | C12 H14 N2 | SMILES: | C[n+]2ccc(c1cc[n+](cc1)C)cc2 | InChi: | InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2 | Definition date: | 2018-12-07 | Last modified: | 2019-08-30 | Release date: | 2019-09-04 | Identifier: | 1,1'-dimethyl-4,4'-bipyridin-1-ium |
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