![J59 J59](https://data.pdbj.org/pdbjplus/data/cc/svg/J59.svg) | J59 | Name: | Brimonidine | Formula: | C11 H10 Br N5 | SMILES: | Brc1c(NC2=NCCN2)ccc3nccnc13 | InChi: | InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) | Definition date: | 2021-04-09 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 5-bromanyl-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine |
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![J5C J5C](https://data.pdbj.org/pdbjplus/data/cc/svg/J5C.svg) | J5C | Name: | Oxymetazoline | Formula: | C16 H24 N2 O | SMILES: | Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C | InChi: | InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) | Definition date: | 2021-04-09 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-2,4-dimethyl-phenol |
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![06A 06A](https://data.pdbj.org/pdbjplus/data/cc/svg/06A.svg) | 06A | Name: | 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one | Formula: | C19 H25 F N6 O2 | SMILES: | C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4 | InChi: | InChI=1S/C19H25FN6O2/c1-11(17(28)25-9-19(10-25)6-12(20)7-19)22-18-23-15-14(16(27)24-18)8-21-26(15)13-4-2-3-5-13/h8,11-13H,2-7,9-10H2,1H3,(H2,22,23,24,27)/t11-/m1/s1 | Definition date: | 2021-06-07 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 1-cyclopentyl-6-[[(2~{R})-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one |
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![KJX KJX](https://data.pdbj.org/pdbjplus/data/cc/svg/KJX.svg) | KJX | Name: | (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol | Formula: | C27 H46 O3 | SMILES: | CC(C)(O)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3O | InChi: | InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 | Definition date: | 2022-02-04 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 9beta,14beta,17alpha-cholest-5-ene-3beta,7alpha,25-triol |
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![KKF KKF](https://data.pdbj.org/pdbjplus/data/cc/svg/KKF.svg) | KKF | Name: | 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one | Formula: | C23 H21 Cl3 N2 O3 | SMILES: | Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2 | InChi: | InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+ | Definition date: | 2022-02-04 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
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![3XI 3XI](https://data.pdbj.org/pdbjplus/data/cc/svg/3XI.svg) | 3XI | Name: | N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide | Formula: | C26 H44 N4 O5 | SMILES: | CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O | InChi: | InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1 | Definition date: | 2022-02-01 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide |
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![41Y 41Y](https://data.pdbj.org/pdbjplus/data/cc/svg/41Y.svg) | 41Y | Name: | 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol | Formula: | C32 H41 F N2 O2 | SMILES: | CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C | InChi: | InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1 | Definition date: | 2021-07-07 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol |
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![MX0 MX0](https://data.pdbj.org/pdbjplus/data/cc/svg/MX0.svg) | MX0 | Name: | (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Formula: | C13 H16 N2 O8 | SMILES: | O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O | InChi: | InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1 | Definition date: | 2022-03-28 | Last modified: | 2022-04-08 | Release date: | 2022-04-13 | Identifier: | (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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![P1P P1P](https://data.pdbj.org/pdbjplus/data/cc/svg/P1P.svg) | P1P | Name: | 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE | Formula: | C3 H6 O4 P | SMILES: | [O-][PH2+](=O)OCCC[O-] | InChi: | InChI=1S/C3H6O4P/c4-2-1-3-7-8(5)6/h1-3H2/q-1 | Synonyms: | PROPYL-1-PHOSPHATE | Definition date: | 2005-09-15 | Last modified: | 2022-04-07 | Identifier: | (3-oxidopropoxy)(oxo)phosphoniumolate |
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![05J 05J](https://data.pdbj.org/pdbjplus/data/cc/svg/05J.svg) | 05J | Name: | 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one | Formula: | C29 H34 N8 O2 | SMILES: | CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1 | InChi: | InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1 | Definition date: | 2021-06-02 | Last modified: | 2022-04-07 | Release date: | 2021-09-01 | Identifier: | 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
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![4SC 4SC](https://data.pdbj.org/pdbjplus/data/cc/svg/4SC.svg) | 4SC | Name: | 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate) | Formula: | C10 H16 N3 O6 P S | SMILES: | O=P(O)(O)OCC1SC(CC1O)N1C=C(C)C(N)=NC1=O | InChi: | InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(21-8)4-19-20(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2022-04-07 | Identifier: | 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate) |
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![XZD XZD](https://data.pdbj.org/pdbjplus/data/cc/svg/XZD.svg) | XZD | Name: | Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester | Formula: | C46 H53 Cl N7 O11 P S | SMILES: | Clc1ccc(cc1)C=1CC(C)(C)CCC=1CN1CCN(CC1)c1ccc(c(OC=2C=C3C=CN=C3N(COP(=O)(O)O)C=2)c1)C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c(c1)[N+]([O-])=O | InChi: | InChI=1S/C46H53ClN7O11PS/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)28-51-17-19-52(20-18-51)36-7-9-39(43(24-36)65-37-23-33-12-16-48-44(33)53(29-37)30-64-66(58,59)60)45(55)50-67(61,62)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-63-22-14-31/h3-10,12,16,23-25,29,31,49H,11,13-15,17-22,26-28,30H2,1-2H3,(H,50,55)(H2,58,59,60) | Definition date: | 2021-01-22 | Last modified: | 2022-04-05 | Release date: | 2021-04-14 | Identifier: | [(3aP)-5-(5-{4-[(4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-2-[(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)carbamoyl]phenoxy)-7H-pyrrolo[2,3-b]pyridin-7-yl]methyl dihydrogen phosphate |
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![E9D E9D](https://data.pdbj.org/pdbjplus/data/cc/svg/E9D.svg) | E9D | Name: | Heteroaryldihydropyrimidine tetramethylrodamine | Formula: | C51 H48 Cl F N8 O7 | SMILES: | O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(=O)c1cc(C=2c3ccc(cc3OC3=CC(C=CC=23)=[N+](/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1ccc(F)cc1Cl | InChi: | InChI=1S/C51H48ClFN8O7/c1-58(2)32-13-17-36-42(27-32)68-43-28-33(59(3)4)14-18-37(43)45(36)38-25-30(11-15-34(38)50(64)65)49(63)55-20-8-10-44(62)61-23-21-60(22-24-61)29-41-46(51(66)67-5)47(35-16-12-31(53)26-39(35)52)57-48(56-41)40-9-6-7-19-54-40/h6-7,9,11-19,25-28H,8,10,20-24,29H2,1-5H3,(H-,55,63,64,65) | Synonyms: | HAP-TAMRA | Definition date: | 2017-12-13 | Last modified: | 2022-04-05 | Release date: | 2018-02-07 | Identifier: | (2P)-4-{[4-(4-{[(2M,6M)-6-(2-chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(pyridin-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)-4-oxobutyl]carbamoyl}-2-{[4aP,9(9a)P]-6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl}benzoate |
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![MLX MLX](https://data.pdbj.org/pdbjplus/data/cc/svg/MLX.svg) | MLX | Name: | N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide | Formula: | C13 H13 Cl F3 N3 O4 | SMILES: | FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O | InChi: | InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22) | Definition date: | 2017-03-09 | Last modified: | 2022-04-05 | Release date: | 2017-12-20 | Identifier: | N-{3-[(chloroacetyl)(4-nitrophenyl)amino]propyl}-2,2,2-trifluoroacetamide |
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![GOV GOV](https://data.pdbj.org/pdbjplus/data/cc/svg/GOV.svg) | GOV | Name: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol | Formula: | C11 H15 N O3 | SMILES: | CC(O)CNCc1ccc2OCOc2c1 | InChi: | InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1 | Definition date: | 2018-05-31 | Last modified: | 2022-04-04 | Release date: | 2018-12-19 | Identifier: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol |
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![ZEV ZEV](https://data.pdbj.org/pdbjplus/data/cc/svg/ZEV.svg) | ZEV | Name: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | Formula: | C20 H20 F2 N10 O9 P2 S2 | SMILES: | NC1=Nc2c(ncn2C2OC3COP([O-])(=S)OC4C(F)C(OC4COP([O-])(=S)OC2C3F)n2cnc3c(N)ncnc32)C(=O)N1 | InChi: | InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/p-2/t6-,7-,8-,9+,12-,13-,18-,19-,42-,43-/m1/s1 | Definition date: | 2021-04-15 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanylidene)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-bis(olate) |
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![VKK VKK](https://data.pdbj.org/pdbjplus/data/cc/svg/VKK.svg) | VKK | Name: | p-coumaroyl glucose | Formula: | C15 H18 O8 | SMILES: | OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 | Synonyms: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate | Definition date: | 2021-05-25 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate |
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![YTG YTG](https://data.pdbj.org/pdbjplus/data/cc/svg/YTG.svg) | YTG | Name: | N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide | Formula: | C26 H24 Cl N3 O3 | SMILES: | Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21 | InChi: | InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1 | Definition date: | 2021-03-31 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide |
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![YTY YTY](https://data.pdbj.org/pdbjplus/data/cc/svg/YTY.svg) | YTY | Name: | diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Formula: | C36 H55 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C36H55N2O12PS/c1-6-26(7-2)21-38(52(43,44)30-16-12-28(13-17-30)25(5)39)22-33(40)32(37-36(41)50-34-23-46-35-31(34)18-19-45-35)20-27-10-14-29(15-11-27)47-24-51(42,48-8-3)49-9-4/h10-17,25-26,31-35,39-40H,6-9,18-24H2,1-5H3,(H,37,41)/t25-,31-,32-,33+,34-,35+/m0/s1 | Definition date: | 2021-03-31 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
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![YUM YUM](https://data.pdbj.org/pdbjplus/data/cc/svg/YUM.svg) | YUM | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate | Formula: | C34 H45 N3 O9 S2 | SMILES: | Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)cc2)cs1 | InChi: | InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/m0/s1 | Definition date: | 2021-04-01 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate |
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![YUP YUP](https://data.pdbj.org/pdbjplus/data/cc/svg/YUP.svg) | YUP | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate | Formula: | C29 H38 F2 N2 O8 S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C29H38F2N2O8S/c1-17(2)14-33(42(37,38)23-6-4-20(5-7-23)18(3)34)15-26(35)25(12-19-10-21(30)13-22(31)11-19)32-29(36)41-27-16-40-28-24(27)8-9-39-28/h4-7,10-11,13,17-18,24-28,34-35H,8-9,12,14-16H2,1-3H3,(H,32,36)/t18-,24-,25-,26+,27-,28+/m0/s1 | Definition date: | 2021-04-01 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate |
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![V95 V95](https://data.pdbj.org/pdbjplus/data/cc/svg/V95.svg) | V95 | Name: | methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate | Formula: | C16 H13 N3 O3 | SMILES: | COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 | InChi: | InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) | Synonyms: | Mebendazole | Definition date: | 2021-04-30 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | methyl ~{N}-[6-(phenylcarbonyl)-1~{H}-benzimidazol-2-yl]carbamate |
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![YK2 YK2](https://data.pdbj.org/pdbjplus/data/cc/svg/YK2.svg) | YK2 | Name: | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone | Formula: | C25 H27 F N8 O S | SMILES: | CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2 | InChi: | InChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31) | Definition date: | 2021-04-12 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone |
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![UZZ UZZ](https://data.pdbj.org/pdbjplus/data/cc/svg/UZZ.svg) | UZZ | Name: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine | Formula: | C33 H55 N11 O6 | SMILES: | NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)Cc2ccccc2 | InChi: | InChI=1S/C33H55N11O6/c34-15-7-4-12-24-30(48)38-17-9-6-14-25(44-33(36)37)31(49)41-21-28(46)40-20-27(45)39-19-23(18-22-10-2-1-3-11-22)29(47)42-26(32(50)43-24)13-5-8-16-35/h1-3,10-11,23-26H,4-9,12-21,34-35H2,(H,38,48)(H,39,45)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H4,36,37,44)/t23-,24-,25+,26-/m0/s1 | Definition date: | 2021-03-31 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine |
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![7YY 7YY](https://data.pdbj.org/pdbjplus/data/cc/svg/7YY.svg) | 7YY | Name: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Formula: | C22 H17 Cl F3 N9 O2 | SMILES: | Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1 | InChi: | InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36) | Definition date: | 2021-11-04 | Last modified: | 2022-04-01 | Release date: | 2022-04-06 | Identifier: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione |
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