![E7W E7W](https://data.pdbj.org/pdbjplus/data/cc/svg/E7W.svg) | E7W | Name: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid | Formula: | C22 H25 N5 O2 | SMILES: | NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1 | InChi: | InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1 | Definition date: | 2018-02-27 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid |
|
![E82 E82](https://data.pdbj.org/pdbjplus/data/cc/svg/E82.svg) | E82 | Name: | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide | Formula: | C24 H24 N2 O | SMILES: | NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34 | InChi: | InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1 | Definition date: | 2018-02-27 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide |
|
![E85 E85](https://data.pdbj.org/pdbjplus/data/cc/svg/E85.svg) | E85 | Name: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol | Formula: | C18 H17 N7 O | SMILES: | NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | InChi: | InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25) | Definition date: | 2018-02-27 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol |
|
![E88 E88](https://data.pdbj.org/pdbjplus/data/cc/svg/E88.svg) | E88 | Name: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid | Formula: | C20 H23 N5 O2 | SMILES: | CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O | InChi: | InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1 | Definition date: | 2018-02-27 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
|
![E8B E8B](https://data.pdbj.org/pdbjplus/data/cc/svg/E8B.svg) | E8B | Name: | ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | Formula: | C18 H22 N2 O | SMILES: | CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2 | InChi: | InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21) | Definition date: | 2018-02-27 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide |
|
![EHZ EHZ](https://data.pdbj.org/pdbjplus/data/cc/svg/EHZ.svg) | EHZ | Name: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate | Formula: | C25 H49 N2 O9 P S | SMILES: | CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | InChi: | InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m0/s1 | Definition date: | 2018-03-23 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate |
|
![F2W F2W](https://data.pdbj.org/pdbjplus/data/cc/svg/F2W.svg) | F2W | Name: | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium | Formula: | C12 H18 N O2 | SMILES: | COc1cc2CC[NH+](C)Cc2cc1OC | InChi: | InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 | Definition date: | 2018-05-22 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
|
![F2Z F2Z](https://data.pdbj.org/pdbjplus/data/cc/svg/F2Z.svg) | F2Z | Name: | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one | Formula: | C11 H13 N O3 | SMILES: | COc1cc2CNC(=O)Cc2cc1OC | InChi: | InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) | Definition date: | 2018-05-22 | Last modified: | 2018-06-01 | Release date: | 2018-06-06 | Identifier: | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one |
|
![GR5 GR5](https://data.pdbj.org/pdbjplus/data/cc/svg/GR5.svg) | GR5 | Name: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | Formula: | C34 H42 F2 N4 O7 S2 | SMILES: | s1c(nc6c1cc(S(=O)(N(CC(O)C(NC(OC2CC4C3C2CCOC3OC4)=O)Cc5cc(cc(c5)F)F)CC(C)C)=O)cc6)NC7CC7 | InChi: | InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27-,28+,29-,31+,32+/m0/s1 | Definition date: | 2018-02-09 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
|
![GR8 GR8](https://data.pdbj.org/pdbjplus/data/cc/svg/GR8.svg) | GR8 | Name: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | Formula: | C34 H42 F2 N4 O7 S2 | SMILES: | s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C | InChi: | InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1 | Definition date: | 2018-02-09 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
|
![RA5 RA5](https://data.pdbj.org/pdbjplus/data/cc/svg/RA5.svg) | RA5 | Name: | 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide | Formula: | C17 H14 N2 O6 S | SMILES: | COc1cccc2C=C(C(=O)Nc3ccc(cc3)[S](N)(=O)=O)C(=O)Oc12 | InChi: | InChI=1S/C17H14N2O6S/c1-24-14-4-2-3-10-9-13(17(21)25-15(10)14)16(20)19-11-5-7-12(8-6-11)26(18,22)23/h2-9H,1H3,(H,19,20)(H2,18,22,23) | Definition date: | 2017-05-11 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide |
|
![RN3 RN3](https://data.pdbj.org/pdbjplus/data/cc/svg/RN3.svg) | RN3 | Name: | methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate | Formula: | C43 H45 Cl N8 O9 S | SMILES: | n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O | InChi: | InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1 | Definition date: | 2017-11-17 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate |
|
![RN6 RN6](https://data.pdbj.org/pdbjplus/data/cc/svg/RN6.svg) | RN6 | Name: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide | Formula: | C42 H45 Cl N8 O7 S | SMILES: | n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl | InChi: | InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1 | Definition date: | 2017-11-22 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide |
|
![9TV 9TV](https://data.pdbj.org/pdbjplus/data/cc/svg/9TV.svg) | 9TV | Name: | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide | Formula: | C20 H21 N5 O | SMILES: | c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O | InChi: | InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26) | Definition date: | 2017-06-07 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide |
|
![9WT 9WT](https://data.pdbj.org/pdbjplus/data/cc/svg/9WT.svg) | 9WT | Name: | Cefepime | Formula: | C19 H25 N6 O5 S2 | SMILES: | CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4 | InChi: | InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1 | Definition date: | 2017-07-20 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | (6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
|
![9X5 9X5](https://data.pdbj.org/pdbjplus/data/cc/svg/9X5.svg) | 9X5 | Name: | 5-methyl-7~{H}-benzo[d][2]benzazepine | Formula: | C15 H13 N | SMILES: | CC1=NCc2ccccc2c3ccccc13 | InChi: | InChI=1S/C15H13N/c1-11-13-7-4-5-9-15(13)14-8-3-2-6-12(14)10-16-11/h2-9H,10H2,1H3 | Definition date: | 2017-07-21 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 5-methyl-7~{H}-benzo[d][2]benzazepine |
|
![A57 A57](https://data.pdbj.org/pdbjplus/data/cc/svg/A57.svg) | A57 | Name: | 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium | Formula: | C17 H26 N3 | SMILES: | CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C | InChi: | InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1 | Definition date: | 2017-07-06 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium |
|
![6L7 6L7](https://data.pdbj.org/pdbjplus/data/cc/svg/6L7.svg) | 6L7 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium | Formula: | C16 H29 N8 O5 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1 | Definition date: | 2016-04-28 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium |
|
![B5Q B5Q](https://data.pdbj.org/pdbjplus/data/cc/svg/B5Q.svg) | B5Q | Name: | [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Formula: | C25 H23 N5 O | SMILES: | CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2 | InChi: | InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29) | Definition date: | 2017-09-18 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone |
|
![BA8 BA8](https://data.pdbj.org/pdbjplus/data/cc/svg/BA8.svg) | BA8 | Name: | 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol | Formula: | C22 H18 Cl N3 O2 | SMILES: | Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl | InChi: | InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2 | Definition date: | 2017-09-29 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol |
|
![BAW BAW](https://data.pdbj.org/pdbjplus/data/cc/svg/BAW.svg) | BAW | Name: | 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol | Formula: | C18 H17 F N2 O2 | SMILES: | CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F | InChi: | InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21) | Definition date: | 2017-09-29 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol |
|
![SG9 SG9](https://data.pdbj.org/pdbjplus/data/cc/svg/SG9.svg) | SG9 | Name: | Spongistatin-1 | Formula: | C63 H95 Cl O21 | SMILES: | CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3 | InChi: | InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1 | Definition date: | 2018-01-18 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 |
|
![C3Z C3Z](https://data.pdbj.org/pdbjplus/data/cc/svg/C3Z.svg) | C3Z | Name: | 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol | Formula: | C23 H18 N4 O | SMILES: | Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5 | InChi: | InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26) | Definition date: | 2017-11-11 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol |
|
![C4K C4K](https://data.pdbj.org/pdbjplus/data/cc/svg/C4K.svg) | C4K | Name: | ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide | Formula: | C24 H21 N3 O4 | SMILES: | CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4 | InChi: | InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26) | Definition date: | 2017-11-11 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide |
|
![C4N C4N](https://data.pdbj.org/pdbjplus/data/cc/svg/C4N.svg) | C4N | Name: | ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide | Formula: | C24 H22 Cl N3 O2 | SMILES: | CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O | InChi: | InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27) | Definition date: | 2017-11-11 | Last modified: | 2018-05-25 | Release date: | 2018-05-30 | Identifier: | ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide |
|