![JD9 JD9](https://data.pdbj.org/pdbjplus/data/cc/svg/JD9.svg) | JD9 | Name: | 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione | Formula: | C29 H28 O10 | SMILES: | COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[CH](C)O)OC | InChi: | InChI=1S/C29H28O10/c1-10(30)6-12-18-19-13(7-11(2)31)29(39-5)27(36)22-16(34)9-17(37-3)23(25(19)22)20-14(32)8-15(33)21(24(18)20)26(35)28(12)38-4/h8-11,30-34H,6-7H2,1-5H3/t10-,11-/m1/s1 | Definition date: | 2021-05-20 | Last modified: | 2022-05-20 | Release date: | 2022-05-25 | Identifier: | 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2~{R})-2-oxidanylpropyl]perylene-3,10-dione |
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![49I 49I](https://data.pdbj.org/pdbjplus/data/cc/svg/49I.svg) | 49I | Name: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid | Formula: | C22 H19 N O3 S | SMILES: | OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3 | InChi: | InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1 | Definition date: | 2021-06-30 | Last modified: | 2022-05-20 | Release date: | 2022-05-25 | Identifier: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid |
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![4OY 4OY](https://data.pdbj.org/pdbjplus/data/cc/svg/4OY.svg) | 4OY | Name: | 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid | Formula: | C22 H19 N O3 S | SMILES: | OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3 | InChi: | InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1 | Definition date: | 2021-07-07 | Last modified: | 2022-05-20 | Release date: | 2022-05-25 | Identifier: | 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid |
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![4SI 4SI](https://data.pdbj.org/pdbjplus/data/cc/svg/4SI.svg) | 4SI | Name: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide | Formula: | C23 H22 Cl N5 O | SMILES: | CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O | InChi: | InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1 | Definition date: | 2021-07-14 | Last modified: | 2022-05-20 | Release date: | 2022-05-25 | Identifier: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide |
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![560 560](https://data.pdbj.org/pdbjplus/data/cc/svg/560.svg) | 560 | Name: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine | Formula: | C24 H25 N5 O2 | SMILES: | CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1 | InChi: | InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1 | Definition date: | 2021-07-16 | Last modified: | 2022-05-20 | Release date: | 2022-05-25 | Identifier: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine |
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![AUJ AUJ](https://data.pdbj.org/pdbjplus/data/cc/svg/AUJ.svg) | AUJ | Name: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate | Formula: | C14 H23 N4 O10 P2 S | SMILES: | Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1 | InChi: | InChI=1S/C14H23N4O10P2S/c1-8-11(4-5-26-30(24,25)28-29(21,22)23)31-13(14(3,19)27-20)18(8)7-10-6-16-9(2)17-12(10)15/h6,19-20H,4-5,7H2,1-3H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/t14-/m0/s1 | Definition date: | 2017-07-26 | Last modified: | 2022-05-19 | Release date: | 2018-02-14 | Identifier: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1S)-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
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![FFI FFI](https://data.pdbj.org/pdbjplus/data/cc/svg/FFI.svg) | FFI | Name: | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioate | Formula: | C43 H78 N7 O17 P3 S | SMILES: | CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1 | Synonyms: | Behenoyl-CoA | Definition date: | 2022-04-24 | Last modified: | 2022-05-19 | Release date: | 2022-05-18 | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioate |
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![WGR WGR](https://data.pdbj.org/pdbjplus/data/cc/svg/WGR.svg) | WGR | Name: | dideoxymycobactin-838 | Formula: | C47 H75 N5 O8 | SMILES: | O=C(NC(CCCCNC(=O)/C=CCCCCCCCCCCCCCCCCC)C(=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1)c1ccccc1O | InChi: | InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1 | Synonyms: | (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate | Definition date: | 2021-08-27 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate |
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![ZXQ ZXQ](https://data.pdbj.org/pdbjplus/data/cc/svg/ZXQ.svg) | ZXQ | Name: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid | Formula: | C13 H16 B N O5 S | SMILES: | O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1 | InChi: | InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1 | Definition date: | 2022-01-13 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid |
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![NWO NWO](https://data.pdbj.org/pdbjplus/data/cc/svg/NWO.svg) | NWO | Name: | (1S,3S)-3-methylcyclohexan-1-ol | Formula: | C7 H14 O | SMILES: | CC1CC(O)CCC1 | InChi: | InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1 | Definition date: | 2022-04-12 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | (1S,3S)-3-methylcyclohexan-1-ol |
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![ZMS ZMS](https://data.pdbj.org/pdbjplus/data/cc/svg/ZMS.svg) | ZMS | Name: | N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | Formula: | C62 H76 Cl2 F2 N14 O11 S2 | SMILES: | CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)COCCOCCOCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1 | InChi: | InChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76) | Definition date: | 2021-05-10 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} |
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![ZMV ZMV](https://data.pdbj.org/pdbjplus/data/cc/svg/ZMV.svg) | ZMV | Name: | N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | Formula: | C66 H84 Cl2 F2 N14 O12 S2 | SMILES: | CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCOCCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1 | InChi: | InChI=1S/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80) | Definition date: | 2021-05-10 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} |
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![5YM 5YM](https://data.pdbj.org/pdbjplus/data/cc/svg/5YM.svg) | 5YM | Name: | (Z)-N-(2-hydroxyethyl)octadec-9-enamide | Formula: | C20 H39 N O2 | SMILES: | CCCCCCCCC=CCCCCCCCC(=O)NCCO | InChi: | InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- | Definition date: | 2021-08-25 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | (~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide |
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![82T 82T](https://data.pdbj.org/pdbjplus/data/cc/svg/82T.svg) | 82T | Name: | [(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate | Formula: | C23 H48 N O7 P | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCCN | InChi: | InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 | Definition date: | 2021-11-16 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate |
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![PV9 PV9](https://data.pdbj.org/pdbjplus/data/cc/svg/PV9.svg) | PV9 | Name: | Pitavastatin | Formula: | C25 H24 F N O4 | SMILES: | O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1 | InChi: | InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 | Synonyms: | (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid | Definition date: | 2022-04-27 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid |
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![5IH 5IH](https://data.pdbj.org/pdbjplus/data/cc/svg/5IH.svg) | 5IH | Name: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one | Formula: | C17 H21 N O3 | SMILES: | CC1=C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O | InChi: | InChI=1S/C17H21NO3/c1-11-12(2)17(19)21-16-8-14(5-6-15(11)16)20-10-13-4-3-7-18-9-13/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3/t13-/m0/s1 | Definition date: | 2021-07-12 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one |
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![A0E A0E](https://data.pdbj.org/pdbjplus/data/cc/svg/A0E.svg) | A0E | Name: | methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate | Formula: | C27 H30 F N7 O3 | SMILES: | Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1ccccc1CNCCC(=O)OC | InChi: | InChI=1S/C27H30FN7O3/c1-37-24-8-7-20(28)15-23(24)33-11-13-34(14-12-33)26-21-17-32-35(27(21)31-18-30-26)22-6-4-3-5-19(22)16-29-10-9-25(36)38-2/h3-8,15,17-18,29H,9-14,16H2,1-2H3 | Definition date: | 2021-11-03 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate |
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![FDX FDX](https://data.pdbj.org/pdbjplus/data/cc/svg/FDX.svg) | FDX | Name: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid | Formula: | C15 H25 N3 O6 S | SMILES: | CN(C)C(=O)C1CC(SC2CC(N=C2C(=O)O)C(CO)C(O)O)CN1 | InChi: | InChI=1S/C15H25N3O6S/c1-18(2)13(20)10-3-7(5-16-10)25-11-4-9(8(6-19)14(21)22)17-12(11)15(23)24/h7-11,14,16,19,21-22H,3-6H2,1-2H3,(H,23,24)/t7-,8-,9-,10-,11+/m1/s1 | Definition date: | 2021-12-15 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | (2R,4S)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S)-1,1,3-trihydroxypropan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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![98U 98U](https://data.pdbj.org/pdbjplus/data/cc/svg/98U.svg) | 98U | Name: | 3-O-acetyl-6-deoxy-alpha-L-galactopyranose | Formula: | C8 H14 O6 | SMILES: | OC1C(OC(=O)C)C(O)C(OC1C)O | InChi: | InChI=1S/C8H14O6/c1-3-5(10)7(14-4(2)9)6(11)8(12)13-3/h3,5-8,10-12H,1-2H3/t3-,5+,6-,7+,8+/m0/s1 | Definition date: | 2018-02-02 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 3-O-acetyl-6-deoxy-alpha-L-galactopyranose |
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![98X 98X](https://data.pdbj.org/pdbjplus/data/cc/svg/98X.svg) | 98X | Name: | 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid | Formula: | C9 H10 O7 | SMILES: | O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C | InChi: | InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1 | Definition date: | 2018-02-02 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid |
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![9GC 9GC](https://data.pdbj.org/pdbjplus/data/cc/svg/9GC.svg) | 9GC | Name: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid | Formula: | C26 H22 N2 O6 | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12 | InChi: | InChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30) | Definition date: | 2022-01-14 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid |
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![9IF 9IF](https://data.pdbj.org/pdbjplus/data/cc/svg/9IF.svg) | 9IF | Name: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | Formula: | C25 H20 N2 O7 | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12 | InChi: | InChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29) | Definition date: | 2022-01-18 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid |
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![9II 9II](https://data.pdbj.org/pdbjplus/data/cc/svg/9II.svg) | 9II | Name: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | Formula: | C25 H20 N2 O6 | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12 | InChi: | InChI=1S/C25H20N2O6/c1-32-25-20-13-18(33-17-9-7-16(8-10-17)15-5-3-2-4-6-15)11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29) | Definition date: | 2022-01-18 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid |
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![9IL 9IL](https://data.pdbj.org/pdbjplus/data/cc/svg/9IL.svg) | 9IL | Name: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Formula: | C28 H24 N2 O7 | SMILES: | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12 | InChi: | InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32) | Definition date: | 2022-01-18 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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![9IQ 9IQ](https://data.pdbj.org/pdbjplus/data/cc/svg/9IQ.svg) | 9IQ | Name: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Formula: | C31 H30 N2 O7 | SMILES: | CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12 | InChi: | InChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35) | Definition date: | 2022-01-18 | Last modified: | 2022-05-13 | Release date: | 2022-05-18 | Identifier: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
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