 | | LWY | | Name: | 1-[(R)-hydroxy(methyl)phosphoryl]-L-proline | | Formula: | C6 H12 N O4 P | | SMILES: | C[P](O)(=O)N1CCC[CH]1C(O)=O | | InChi: | InChI=1S/C6H12NO4P/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 | | Definition date: | 2010-02-26 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-1-[hydroxy(methyl)phosphoryl]pyrrolidine-2-carboxylic acid |
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 | | LYU | | Name: | N~6~-(4-methylpentyl)-L-lysine | | Formula: | C12 H26 N2 O2 | | SMILES: | O=C(O)C(N)CCCCNCCCC(C)C | | InChi: | InChI=1S/C12H26N2O2/c1-10(2)6-5-9-14-8-4-3-7-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16)/t11-/m0/s1 | | Definition date: | 2011-03-23 | | Last modified: | 2011-06-04 | | Identifier: | N~6~-(4-methylpentyl)-L-lysine |
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 | | 1PI | | Name: | (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide | | Formula: | C9 H18 N4 O | | SMILES: | O=CC(N)CC1CCCN(C(=[N@H])N)C1 | | InChi: | InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide |
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 | | 36A | | Name: | (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid | | Formula: | C21 H25 Cl N6 O5 S | | SMILES: | O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O | | InChi: | InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1 | | Definition date: | 2010-11-01 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
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 | | NLH | | Name: | (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid | | Formula: | C13 H27 N O4 | | SMILES: | O=C(O)C(CCCC)CC(O)(O)C(N)CCCC | | InChi: | InChI=1S/C13H27NO4/c1-3-5-7-10(12(15)16)9-13(17,18)11(14)8-6-4-2/h10-11,17-18H,3-9,14H2,1-2H3,(H,15,16)/t10-,11+/m1/s1 | | Definition date: | 2008-06-06 | | Last modified: | 2011-06-04 | | Identifier: | (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid |
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 | | NLK | | Name: | (2R,5S)-5-amino-2-butyl-4-oxononanoic acid | | Formula: | C13 H25 N O3 | | SMILES: | O=C(CC(C(=O)O)CCCC)C(N)CCCC | | InChi: | InChI=1S/C13H25NO3/c1-3-5-7-10(13(16)17)9-12(15)11(14)8-6-4-2/h10-11H,3-9,14H2,1-2H3,(H,16,17)/t10-,11+/m1/s1 | | Definition date: | 2008-06-05 | | Last modified: | 2011-06-04 | | Identifier: | (2R,5S)-5-amino-2-butyl-4-oxononanoic acid |
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 | | OLZ | | Name: | O-(2-aminoethyl)-L-serine | | Formula: | C5 H12 N2 O3 | | SMILES: | O=C(O)C(N)COCCN | | InChi: | InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 | | Definition date: | 2008-06-27 | | Last modified: | 2011-06-04 | | Identifier: | O-(2-aminoethyl)-L-serine |
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 | | PA9 | | Name: | N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine | | Formula: | C9 H17 N2 O7 P | | SMILES: | O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O | | InChi: | InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1 | | Definition date: | 2008-06-03 | | Last modified: | 2011-06-04 | | Identifier: | N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine |
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 | | BLB | | Name: | BLEOMYCIN B2 | | Formula: | C55 H85 N20 O21 S2 | | SMILES: | O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N | | InChi: | InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 | | Definition date: | 2000-11-21 | | Last modified: | 2011-06-04 | | Identifier: | amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name) |
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 | | PL1 | | Name: | COBALT (III)-DEGLYCOPEPLEOMYCIN | | Formula: | C48 H68 Co N17 O12 S2 | | SMILES: | O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N | | InChi: | InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | For multi-component charged structures, a total zero charge is required! |
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 | | 6HN | | Name: | 6-nitro-L-norleucine | | Formula: | C6 H12 N2 O4 | | SMILES: | [O-][N+](=O)CCCCC(N)C(=O)O | | InChi: | InChI=1S/C6H12N2O4/c7-5(6(9)10)3-1-2-4-8(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1 | | Definition date: | 2008-11-11 | | Last modified: | 2011-06-04 | | Identifier: | 6-nitro-L-norleucine |
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 | | DAK | | Name: | 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA | | Formula: | C32 H47 N8 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=Cc4ccc(N(C)C)cc4 | | InChi: | InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1 | | Definition date: | 2000-01-14 | | Last modified: | 2011-06-04 | | Identifier: | S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-3-[4-(dimethylamino)phenyl]prop-2-enethioate (non-preferred name) |
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 | | 00B | | Name: | (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C6 H11 N O2 S | | SMILES: | O=C(O)C1NCSC1(C)C | | InChi: | InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1 | | Definition date: | 2010-04-27 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | 00W | | Name: | 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid | | Formula: | C7 H16 N4 O3 | | SMILES: | O=C(O)C(O)C(N)CCCNC(=[N@H])N | | InChi: | InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1 | | Definition date: | 2010-11-12 | | Last modified: | 2011-06-04 | | Identifier: | 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid |
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 | | DSZ | | Name: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine | | Formula: | C14 H19 N7 O9 S | | SMILES: | O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1 | | Definition date: | 2011-03-28 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine |
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 | | HA0 | | Name: | HETEROARYLALANINE 5-PHENYL OXAZOLE | | Formula: | C24 H30 N2 O6 | | SMILES: | O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3 | | InChi: | InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1 | | Definition date: | 2011-03-03 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid |
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 | | HDA | | Name: | HADACIDIN | | Formula: | C3 H5 N O4 | | SMILES: | O=C(O)CN(O)C=O | | InChi: | InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-formyl-N-hydroxyglycine |
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 | | IEL | | Name: | N~6~-[(1Z)-ethanimidoyl]-L-lysine | | Formula: | C8 H17 N3 O2 | | SMILES: | O=C(O)C(N)CCCCNC(=[N@H])C | | InChi: | InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 | | Definition date: | 2008-06-26 | | Last modified: | 2011-06-04 | | Identifier: | N~6~-[(1Z)-ethanimidoyl]-L-lysine |
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