![7OF 7OF](https://data.pdbj.org/pdbjplus/data/cc/svg/7OF.svg) | 7OF | Name: | (~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide | Formula: | C13 H9 Cl F3 N3 O | SMILES: | FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2 | InChi: | InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ | Definition date: | 2021-08-10 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | (~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide |
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![H93 H93](https://data.pdbj.org/pdbjplus/data/cc/svg/H93.svg) | H93 | Name: | 2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one | Formula: | C11 H15 N5 O5 | SMILES: | CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO)[CH](O)[CH]3O)N | InChi: | InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2020-11-30 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one |
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![98R 98R](https://data.pdbj.org/pdbjplus/data/cc/svg/98R.svg) | 98R | Name: | [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate | Formula: | C39 H72 O5 | SMILES: | CCCCCCCC=CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC | InChi: | InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15?,18-16+/t37-/m0/s1 | Definition date: | 2022-01-11 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | [(2~{S})-2-[(~{E})-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate |
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![HD3 HD3](https://data.pdbj.org/pdbjplus/data/cc/svg/HD3.svg) | HD3 | Name: | 2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one | Formula: | C11 H14 N4 O5 | SMILES: | NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O | InChi: | InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1 | Definition date: | 2020-12-18 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 2-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one |
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![HD9 HD9](https://data.pdbj.org/pdbjplus/data/cc/svg/HD9.svg) | HD9 | Name: | (2R,3R,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | Formula: | C11 H15 N5 O5 | SMILES: | COc1nc(N)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O | InChi: | InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2020-12-18 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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![9IM 9IM](https://data.pdbj.org/pdbjplus/data/cc/svg/9IM.svg) | 9IM | Name: | 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide | Formula: | C25 H19 Cl F4 N2 O2 | SMILES: | Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C | InChi: | InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33) | Definition date: | 2021-10-18 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide |
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![ULZ ULZ](https://data.pdbj.org/pdbjplus/data/cc/svg/ULZ.svg) | ULZ | Name: | 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine | Formula: | C18 H19 Br N4 O | SMILES: | Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1 | InChi: | InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2 | Definition date: | 2021-03-02 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine |
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![UMT UMT](https://data.pdbj.org/pdbjplus/data/cc/svg/UMT.svg) | UMT | Name: | 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine | Formula: | C18 H20 N4 O | SMILES: | C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2 | InChi: | InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2 | Definition date: | 2021-03-02 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine |
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![UMZ UMZ](https://data.pdbj.org/pdbjplus/data/cc/svg/UMZ.svg) | UMZ | Name: | 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole | Formula: | C14 H13 N3 | SMILES: | C(Cc1c[nH]c2ccccc12)c3ccncn3 | InChi: | InChI=1S/C14H13N3/c1-2-4-14-13(3-1)11(9-16-14)5-6-12-7-8-15-10-17-12/h1-4,7-10,16H,5-6H2 | Definition date: | 2021-03-02 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole |
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![HOR HOR](https://data.pdbj.org/pdbjplus/data/cc/svg/HOR.svg) | HOR | Name: | 4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile | Formula: | C21 H22 Cl N3 O | SMILES: | N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N | InChi: | InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1 | Synonyms: | SAR7334 | Definition date: | 2021-01-25 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 4-[[(1~{R},2~{R})-2-[(3~{R})-3-azanylpiperidin-1-yl]-2,3-dihydro-1~{H}-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile |
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![HR3 HR3](https://data.pdbj.org/pdbjplus/data/cc/svg/HR3.svg) | HR3 | Name: | 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid | Formula: | C15 H14 N2 O5 | SMILES: | COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1 | InChi: | InChI=1S/C15H14N2O5/c1-22-10-4-2-9(3-5-10)7-16-13-8-17-12(15(20)21)6-11(13)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21) | Definition date: | 2021-01-29 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 5-[(4-methoxyphenyl)methylamino]pyridine-2,4-dicarboxylic acid |
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![HR9 HR9](https://data.pdbj.org/pdbjplus/data/cc/svg/HR9.svg) | HR9 | Name: | 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid | Formula: | C17 H18 N2 O4 | SMILES: | OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1 | InChi: | InChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23) | Definition date: | 2021-01-29 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid |
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![HRF HRF](https://data.pdbj.org/pdbjplus/data/cc/svg/HRF.svg) | HRF | Name: | 5-(benzylamino)pyridine-2,4-dicarboxylic acid | Formula: | C14 H12 N2 O4 | SMILES: | OC(=O)c1cc(C(O)=O)c(NCc2ccccc2)cn1 | InChi: | InChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20) | Definition date: | 2021-01-29 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 5-[(phenylmethyl)amino]pyridine-2,4-dicarboxylic acid |
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![HRL HRL](https://data.pdbj.org/pdbjplus/data/cc/svg/HRL.svg) | HRL | Name: | 5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid | Formula: | C15 H14 N2 O5 | SMILES: | COc1ccccc1CNc2cnc(cc2C(O)=O)C(O)=O | InChi: | InChI=1S/C15H14N2O5/c1-22-13-5-3-2-4-9(13)7-16-12-8-17-11(15(20)21)6-10(12)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21) | Definition date: | 2021-01-29 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 5-[(2-methoxyphenyl)methylamino]pyridine-2,4-dicarboxylic acid |
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![HRR HRR](https://data.pdbj.org/pdbjplus/data/cc/svg/HRR.svg) | HRR | Name: | 5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid | Formula: | C17 H16 N2 O4 | SMILES: | OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1 | InChi: | InChI=1S/C17H16N2O4/c20-16(21)13-7-14(17(22)23)19-9-15(13)18-8-11-3-1-2-4-12(11)10-5-6-10/h1-4,7,9-10,18H,5-6,8H2,(H,20,21)(H,22,23) | Definition date: | 2021-01-29 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 5-[(2-cyclopropylphenyl)methylamino]pyridine-2,4-dicarboxylic acid |
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![VEE VEE](https://data.pdbj.org/pdbjplus/data/cc/svg/VEE.svg) | VEE | Name: | (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | Formula: | C15 H30 N4 O4 | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-] | InChi: | InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1 | Synonyms: | N-alkyl mannocyclophellitol aziridine | Definition date: | 2021-05-11 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | (1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
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![08G 08G](https://data.pdbj.org/pdbjplus/data/cc/svg/08G.svg) | 08G | Name: | 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea | Formula: | C16 H17 N5 O2 | SMILES: | C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3 | InChi: | InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1 | Definition date: | 2021-06-01 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | 1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea |
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![VKH VKH](https://data.pdbj.org/pdbjplus/data/cc/svg/VKH.svg) | VKH | Name: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol | Formula: | C7 H16 N O4 | SMILES: | [NH3+][CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO | InChi: | InChI=1S/C7H15NO4/c8-4-1-5(10)7(12)6(11)3(4)2-9/h3-7,9-12H,1-2,8H2/p+1/t3-,4-,5+,6+,7+/m0/s1 | Definition date: | 2021-05-25 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | [(1~{S},2~{R},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]azanium |
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![VKN VKN](https://data.pdbj.org/pdbjplus/data/cc/svg/VKN.svg) | VKN | Name: | (1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol | Formula: | C7 H14 O6 | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1 | Definition date: | 2021-05-25 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | (1~{R},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol |
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![W99 W99](https://data.pdbj.org/pdbjplus/data/cc/svg/W99.svg) | W99 | Name: | [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone | Formula: | C18 H21 N3 O3 S | SMILES: | C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2 | InChi: | InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+ | Definition date: | 2021-01-25 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone |
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![WYV WYV](https://data.pdbj.org/pdbjplus/data/cc/svg/WYV.svg) | WYV | Name: | myristoyl coenzyme A | Formula: | C35 H62 N7 O17 P3 S | SMILES: | n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N | InChi: | InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1 | Synonyms: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-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] tetradecanethioate | Definition date: | 2020-11-17 | Last modified: | 2022-01-28 | Release date: | 2022-02-02 | Identifier: | S-{(3R,5R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name) |
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![YG1 YG1](https://data.pdbj.org/pdbjplus/data/cc/svg/YG1.svg) | YG1 | Name: | N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide | Formula: | C24 H23 N3 O3 | SMILES: | CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO | InChi: | InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29) | Definition date: | 2021-03-01 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide |
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![ZF1 ZF1](https://data.pdbj.org/pdbjplus/data/cc/svg/ZF1.svg) | ZF1 | Name: | 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | Formula: | C15 H10 O4 | SMILES: | O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3 | InChi: | InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H | Definition date: | 2012-12-18 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one |
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![XUM XUM](https://data.pdbj.org/pdbjplus/data/cc/svg/XUM.svg) | XUM | Name: | diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Formula: | C33 H47 N2 O13 P S | SMILES: | C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)OCO5)(=O)=O)O | InChi: | InChI=1S/C33H47N2O13PS/c1-5-46-49(38,47-6-2)21-45-24-9-7-23(8-10-24)15-27(34-33(37)48-31-19-42-32-26(31)13-14-41-32)28(36)18-35(17-22(3)4)50(39,40)25-11-12-29-30(16-25)44-20-43-29/h7-12,16,22,26-28,31-32,36H,5-6,13-15,17-21H2,1-4H3,(H,34,37)/t26-,27-,28+,31-,32+/m0/s1 | Definition date: | 2021-01-14 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
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![XUP XUP](https://data.pdbj.org/pdbjplus/data/cc/svg/XUP.svg) | XUP | Name: | diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Formula: | C33 H46 N3 O11 P S2 | SMILES: | C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)ncs5)(=O)=O)O | InChi: | InChI=1S/C33H46N3O11PS2/c1-5-45-48(39,46-6-2)21-44-24-9-7-23(8-10-24)15-28(35-33(38)47-30-19-43-32-26(30)13-14-42-32)29(37)18-36(17-22(3)4)50(40,41)25-11-12-27-31(16-25)49-20-34-27/h7-12,16,20,22,26,28-30,32,37H,5-6,13-15,17-19,21H2,1-4H3,(H,35,38)/t26-,28-,29+,30-,32+/m0/s1 | Definition date: | 2021-01-14 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
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