![3TF 3TF](https://data.pdbj.org/pdbjplus/data/cc/svg/3TF.svg) | 3TF | Name: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate | Formula: | C43 H80 O10 | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCC=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC | InChi: | InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1 | Definition date: | 2011-08-02 | Last modified: | 2011-09-16 | Identifier: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate |
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![498 498](https://data.pdbj.org/pdbjplus/data/cc/svg/498.svg) | 498 | Name: | p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide | Formula: | C18 H8 N4 O2 Ru S | SMILES: | O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N | InChi: | InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10 | Definition date: | 2010-11-01 | Last modified: | 2011-09-16 | Identifier: | [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}ruthenium |
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![28N 28N](https://data.pdbj.org/pdbjplus/data/cc/svg/28N.svg) | 28N | Name: | 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one | Formula: | C9 H5 Br N2 O3 | SMILES: | Brc2ccc1OCC3=NOC(=O)N3c1c2 | InChi: | InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2 | Definition date: | 2011-07-12 | Last modified: | 2011-09-16 | Identifier: | 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one |
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![BUD BUD](https://data.pdbj.org/pdbjplus/data/cc/svg/BUD.svg) | BUD | Name: | (2S,3S)-butane-2,3-diol | Formula: | C4 H10 O2 | SMILES: | OC(C)C(O)C | InChi: | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 | Definition date: | 2010-09-20 | Last modified: | 2011-09-16 | Identifier: | (2S,3S)-butane-2,3-diol |
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![DSH DSH](https://data.pdbj.org/pdbjplus/data/cc/svg/DSH.svg) | DSH | Name: | 5'-S-(3-aminopropyl)-5'-thioadenosine | Formula: | C13 H20 N6 O3 S | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N | InChi: | InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1 | Definition date: | 2011-05-12 | Last modified: | 2011-09-16 | Identifier: | 5'-S-(3-aminopropyl)-5'-thioadenosine |
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![2SB 2SB](https://data.pdbj.org/pdbjplus/data/cc/svg/2SB.svg) | 2SB | Name: | (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide | Formula: | C15 H14 Br N3 O2 | SMILES: | Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O | InChi: | InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1 | Definition date: | 2010-09-22 | Last modified: | 2011-09-16 | Identifier: | (2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide |
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![JS6 JS6](https://data.pdbj.org/pdbjplus/data/cc/svg/JS6.svg) | JS6 | Name: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside | Formula: | C33 H58 N6 O14 | SMILES: | O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO | InChi: | InChI=1S/C33H58N6O14/c34-11-17-23(43)25(45)20(37)31(48-17)52-28-19(13-41)50-33(30(28)47-9-8-39-7-6-14-4-2-1-3-5-14)53-29-22(42)15(35)10-16(36)27(29)51-32-21(38)26(46)24(44)18(12-40)49-32/h1-5,15-33,39-46H,6-13,34-38H2/t15-,16+,17+,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1 | Definition date: | 2011-06-01 | Last modified: | 2011-09-16 | Identifier: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside |
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![LGH LGH](https://data.pdbj.org/pdbjplus/data/cc/svg/LGH.svg) | LGH | Name: | [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone | Formula: | C22 H21 Cl N4 O5 | SMILES: | [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4 | InChi: | InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3 | Definition date: | 2011-04-27 | Last modified: | 2011-09-09 | Identifier: | [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone |
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![9PO 9PO](https://data.pdbj.org/pdbjplus/data/cc/svg/9PO.svg) | 9PO | Name: | PYRIDINE-N-OXIDE | Formula: | C5 H5 N O | SMILES: | [O-][n+]1ccccc1 | InChi: | InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H | Definition date: | 2011-03-16 | Last modified: | 2011-09-09 | Identifier: | pyridine 1-oxide |
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![3QO 3QO](https://data.pdbj.org/pdbjplus/data/cc/svg/3QO.svg) | 3QO | Name: | 4-benzylpyridine | Formula: | C12 H11 N | SMILES: | n1ccc(cc1)Cc2ccccc2 | InChi: | InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2 | Definition date: | 2011-02-16 | Last modified: | 2011-09-09 | Identifier: | 4-benzylpyridine |
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![B2J B2J](https://data.pdbj.org/pdbjplus/data/cc/svg/B2J.svg) | B2J | Name: | 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine | Formula: | C6 H10 N4 S | SMILES: | S(c1nc(nc(n1)N)C)CC | InChi: | InChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10) | Definition date: | 2011-08-02 | Last modified: | 2011-09-09 | Identifier: | 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine |
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![B2K B2K](https://data.pdbj.org/pdbjplus/data/cc/svg/B2K.svg) | B2K | Name: | 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine | Formula: | C12 H13 N3 O2 S | SMILES: | O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C | InChi: | InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15) | Definition date: | 2011-08-02 | Last modified: | 2011-09-09 | Identifier: | 4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine |
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![B2L B2L](https://data.pdbj.org/pdbjplus/data/cc/svg/B2L.svg) | B2L | Name: | 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine | Formula: | C17 H15 N3 O | SMILES: | n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C | InChi: | InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20) | Definition date: | 2011-08-02 | Last modified: | 2011-09-09 | Identifier: | 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine |
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![B2T B2T](https://data.pdbj.org/pdbjplus/data/cc/svg/B2T.svg) | B2T | Name: | 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine | Formula: | C10 H9 Cl N4 S | SMILES: | Clc2c(c1nc(nc(SC)n1)N)cccc2 | InChi: | InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15) | Definition date: | 2011-08-03 | Last modified: | 2011-09-09 | Identifier: | 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine |
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![B2X B2X](https://data.pdbj.org/pdbjplus/data/cc/svg/B2X.svg) | B2X | Name: | 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine | Formula: | C16 H13 Cl N4 O S | SMILES: | Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N | InChi: | InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21) | Definition date: | 2011-08-03 | Last modified: | 2011-09-09 | Identifier: | 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine |
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![PB8 PB8](https://data.pdbj.org/pdbjplus/data/cc/svg/PB8.svg) | PB8 | Name: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide | Formula: | C38 H46 F2 N4 O4 | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5 | InChi: | InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1 | Definition date: | 2011-06-24 | Last modified: | 2011-09-02 | Identifier: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide |
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![S89 S89](https://data.pdbj.org/pdbjplus/data/cc/svg/S89.svg) | S89 | Name: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide | Formula: | C27 H28 N2 O3 | SMILES: | O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3 | InChi: | InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1 | Definition date: | 2011-07-18 | Last modified: | 2011-09-02 | Identifier: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide |
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![C0K C0K](https://data.pdbj.org/pdbjplus/data/cc/svg/C0K.svg) | C0K | Name: | {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid | Formula: | C11 H14 F2 N O5 P | SMILES: | Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O | InChi: | InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1 | Definition date: | 2011-04-13 | Last modified: | 2011-09-02 | Identifier: | {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid |
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![E1B E1B](https://data.pdbj.org/pdbjplus/data/cc/svg/E1B.svg) | E1B | Name: | 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid | Formula: | C20 H12 N4 O2 | SMILES: | O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4 | InChi: | InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26) | Definition date: | 2010-10-27 | Last modified: | 2011-09-02 | Identifier: | 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid |
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![ANK ANK](https://data.pdbj.org/pdbjplus/data/cc/svg/ANK.svg) | ANK | Name: | 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine | Formula: | C10 H17 N6 O12 P3 | SMILES: | O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1 | Definition date: | 2010-09-13 | Last modified: | 2011-09-02 | Identifier: | 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine |
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![ZYD ZYD](https://data.pdbj.org/pdbjplus/data/cc/svg/ZYD.svg) | ZYD | Name: | (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol | Formula: | C27 H44 O3 | SMILES: | OC3C(=C)C(=C/C=C1CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3 | InChi: | InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1 | Definition date: | 2010-10-27 | Last modified: | 2011-08-26 | Identifier: | (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
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![053 053](https://data.pdbj.org/pdbjplus/data/cc/svg/053.svg) | 053 | Name: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid | Formula: | C21 H15 F3 N4 O3 | SMILES: | FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4 | InChi: | InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31) | Definition date: | 2011-06-28 | Last modified: | 2011-08-26 | Identifier: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
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![054 054](https://data.pdbj.org/pdbjplus/data/cc/svg/054.svg) | 054 | Name: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid | Formula: | C22 H14 F3 N5 O4 S | SMILES: | FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5 | InChi: | InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33) | Definition date: | 2011-06-29 | Last modified: | 2011-08-26 | Identifier: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
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![058 058](https://data.pdbj.org/pdbjplus/data/cc/svg/058.svg) | 058 | Name: | 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid | Formula: | C22 H15 Cl F N O2 | SMILES: | Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3 | InChi: | InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27) | Definition date: | 2011-06-27 | Last modified: | 2011-08-26 | Identifier: | 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid |
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![ZOO ZOO](https://data.pdbj.org/pdbjplus/data/cc/svg/ZOO.svg) | ZOO | Name: | (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one | Formula: | C22 H19 F4 N3 O2 | SMILES: | O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C | InChi: | InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1 | Definition date: | 2010-09-01 | Last modified: | 2011-08-26 | Identifier: | (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one |
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