![47F 47F](https://data.pdbj.org/pdbjplus/data/cc/svg/47F.svg) | 47F | Name: | N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide | Formula: | C17 H15 N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1 | InChi: | InChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20) | Definition date: | 2021-07-08 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide |
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![4B6 4B6](https://data.pdbj.org/pdbjplus/data/cc/svg/4B6.svg) | 4B6 | Name: | N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide | Formula: | C17 H14 F N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2F)n1 | InChi: | InChI=1S/C17H14FN3OS/c1-11(22)19-13-8-6-12(7-9-13)16-10-23-17(21-16)20-15-5-3-2-4-14(15)18/h2-10H,1H3,(H,19,22)(H,20,21) | Definition date: | 2021-07-08 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide |
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![4CJ 4CJ](https://data.pdbj.org/pdbjplus/data/cc/svg/4CJ.svg) | 4CJ | Name: | N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide | Formula: | C17 H14 F N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2cc(F)ccc2)n1 | InChi: | InChI=1S/C17H14FN3OS/c1-11(22)19-14-7-5-12(6-8-14)16-10-23-17(21-16)20-15-4-2-3-13(18)9-15/h2-10H,1H3,(H,19,22)(H,20,21) | Definition date: | 2021-07-08 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide |
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![4FK 4FK](https://data.pdbj.org/pdbjplus/data/cc/svg/4FK.svg) | 4FK | Name: | N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide | Formula: | C17 H14 F N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2ccc(F)cc2)n1 | InChi: | InChI=1S/C17H14FN3OS/c1-11(22)19-14-6-2-12(3-7-14)16-10-23-17(21-16)20-15-8-4-13(18)5-9-15/h2-10H,1H3,(H,19,22)(H,20,21) | Definition date: | 2021-07-08 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide |
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![9I6 9I6](https://data.pdbj.org/pdbjplus/data/cc/svg/9I6.svg) | 9I6 | Name: | (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide | Formula: | C32 H33 Br Cl N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4 | InChi: | InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1 | Definition date: | 2022-01-18 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide |
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![9I9 9I9](https://data.pdbj.org/pdbjplus/data/cc/svg/9I9.svg) | 9I9 | Name: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide | Formula: | C30 H28 Cl2 F3 N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F | InChi: | InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1 | Definition date: | 2022-01-18 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide |
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![9IC 9IC](https://data.pdbj.org/pdbjplus/data/cc/svg/9IC.svg) | 9IC | Name: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide | Formula: | C29 H29 Br Cl N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4 | InChi: | InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1 | Definition date: | 2022-01-18 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide |
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![D4C D4C](https://data.pdbj.org/pdbjplus/data/cc/svg/D4C.svg) | D4C | Name: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine | Formula: | C17 H14 F N5 | SMILES: | Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1 | InChi: | InChI=1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22) | Definition date: | 2019-06-21 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine |
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![E58 E58](https://data.pdbj.org/pdbjplus/data/cc/svg/E58.svg) | E58 | Name: | (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate | Formula: | C14 H11 N O8 | SMILES: | COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1 | InChi: | InChI=1S/C14H11NO8/c1-20-11-7-8(13(16)21-2)3-4-9(11)23-14(17)10-5-6-12(22-10)15(18)19/h3-7H,1-2H3 | Definition date: | 2022-04-18 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate |
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![E6I E6I](https://data.pdbj.org/pdbjplus/data/cc/svg/E6I.svg) | E6I | Name: | ethyl 4-bromanyl-5-nitro-furan-2-carboxylate | Formula: | C7 H6 Br N O5 | SMILES: | CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O | InChi: | InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3 | Definition date: | 2022-04-18 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | ethyl 4-bromanyl-5-nitro-furan-2-carboxylate |
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![E9B E9B](https://data.pdbj.org/pdbjplus/data/cc/svg/E9B.svg) | E9B | Name: | S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate | Formula: | C15 H9 N3 O4 S2 | SMILES: | [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccccc3)nn2 | InChi: | InChI=1S/C15H9N3O4S2/c19-14(11-7-9-13(23-11)18(20)21)24-15-17-16-12(22-15)8-6-10-4-2-1-3-5-10/h1-9H/b8-6+ | Definition date: | 2022-04-19 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | ~{S}-[5-[(~{E})-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate |
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![ECW ECW](https://data.pdbj.org/pdbjplus/data/cc/svg/ECW.svg) | ECW | Name: | [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate | Formula: | C18 H19 Br N2 O6 | SMILES: | CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O | InChi: | InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3 | Definition date: | 2022-04-19 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | [2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate |
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![1V7 1V7](https://data.pdbj.org/pdbjplus/data/cc/svg/1V7.svg) | 1V7 | Name: | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide | Formula: | C37 H39 Br N4 O6 | SMILES: | CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 | InChi: | InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1 | Definition date: | 2022-01-24 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide |
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![L7C L7C](https://data.pdbj.org/pdbjplus/data/cc/svg/L7C.svg) | L7C | Name: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide | Formula: | C19 H20 F N3 O2 | SMILES: | O=C(Nc1ccccn1)C1CCN(C1)C(=O)CCc1ccccc1F | InChi: | InChI=1S/C19H20FN3O2/c20-16-6-2-1-5-14(16)8-9-18(24)23-12-10-15(13-23)19(25)22-17-7-3-4-11-21-17/h1-7,11,15H,8-10,12-13H2,(H,21,22,25)/t15-/m1/s1 | Definition date: | 2022-02-28 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide |
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![L7I L7I](https://data.pdbj.org/pdbjplus/data/cc/svg/L7I.svg) | L7I | Name: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine | Formula: | C14 H15 F N4 O2 S | SMILES: | O=S(C)(=O)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1 | InChi: | InChI=1S/C14H15FN4O2S/c1-22(20,21)19-7-10(8-19)13-12(6-17-14(16)18-13)9-2-4-11(15)5-3-9/h2-6,10H,7-8H2,1H3,(H2,16,17,18) | Definition date: | 2022-02-28 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine |
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![L7R L7R](https://data.pdbj.org/pdbjplus/data/cc/svg/L7R.svg) | L7R | Name: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide | Formula: | C15 H18 F N5 O2 S | SMILES: | O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1 | InChi: | InChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19) | Definition date: | 2022-02-28 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide |
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![L7W L7W](https://data.pdbj.org/pdbjplus/data/cc/svg/L7W.svg) | L7W | Name: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide | Formula: | C18 H18 F N3 O3 | SMILES: | O=C(Nc1ccccn1)C1CCN(C1)C(=O)COc1ccccc1F | InChi: | InChI=1S/C18H18FN3O3/c19-14-5-1-2-6-15(14)25-12-17(23)22-10-8-13(11-22)18(24)21-16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2,(H,20,21,24)/t13-/m0/s1 | Definition date: | 2022-02-28 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide |
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![4I2 4I2](https://data.pdbj.org/pdbjplus/data/cc/svg/4I2.svg) | 4I2 | Name: | N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide | Formula: | C18 H14 F3 N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2cccc(c2)C(F)(F)F)n1 | InChi: | InChI=1S/C18H14F3N3OS/c1-11(25)22-14-7-5-12(6-8-14)16-10-26-17(24-16)23-15-4-2-3-13(9-15)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24) | Definition date: | 2021-07-08 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide |
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![M4U M4U](https://data.pdbj.org/pdbjplus/data/cc/svg/M4U.svg) | M4U | Name: | (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one | Formula: | C28 H28 F3 N5 O3 | SMILES: | FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12 | InChi: | InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3 | Definition date: | 2022-03-14 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one |
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![6QI 6QI](https://data.pdbj.org/pdbjplus/data/cc/svg/6QI.svg) | 6QI | Name: | [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone | Formula: | C26 H31 N3 O3 | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45 | InChi: | InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1 | Definition date: | 2021-09-27 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | [(6~{R})-6-(1~{H}-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone |
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![6TI 6TI](https://data.pdbj.org/pdbjplus/data/cc/svg/6TI.svg) | 6TI | Name: | (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide | Formula: | C25 H28 N4 O3 | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45 | InChi: | InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1 | Definition date: | 2021-09-27 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide |
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![6YI 6YI](https://data.pdbj.org/pdbjplus/data/cc/svg/6YI.svg) | 6YI | Name: | (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide | Formula: | C24 H26 N4 O5 S | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45 | InChi: | InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1 | Definition date: | 2021-09-27 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide |
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![05E 05E](https://data.pdbj.org/pdbjplus/data/cc/svg/05E.svg) | 05E | Name: | 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate | Formula: | C8 H18 N O9 P | SMILES: | NCCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O | InChi: | InChI=1S/C8H18NO9P/c9-1-2-16-19(14,15)18-7-6(12)5(11)4(3-10)17-8(7)13/h4-8,10-13H,1-3,9H2,(H,14,15)/t4-,5-,6+,7+,8+/m1/s1 | Definition date: | 2022-01-19 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
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![06O 06O](https://data.pdbj.org/pdbjplus/data/cc/svg/06O.svg) | 06O | Name: | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate | Formula: | C59 H109 O14 P | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC | InChi: | InChI=1S/C59H109O14P/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-52(61)71-50(48-69-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-70-74(67,68)73-59-57(66)55(64)54(63)56(65)58(59)72-53(62)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h19,22,25-26,50,54-59,63-66H,4-18,20-21,23-24,27-49H2,1-3H3,(H,67,68)/b22-19-,26-25-/t50-,54+,55+,56-,57-,58-,59+/m1/s1 | Definition date: | 2022-01-19 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate |
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![7Q2 7Q2](https://data.pdbj.org/pdbjplus/data/cc/svg/7Q2.svg) | 7Q2 | Name: | (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione | Formula: | C21 H32 N2 O3 | SMILES: | C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN | InChi: | InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 | Synonyms: | Istaroxime | Definition date: | 2022-02-24 | Last modified: | 2022-04-22 | Release date: | 2022-04-27 | Identifier: | (3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione |
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