 | | 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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 | | 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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 | | 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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 | | J7Z | | Name: | (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate | | Formula: | C53 H80 O15 | | SMILES: | O=C(OCC(OC(=O)CC=C/CC=C/CC=C/CC=C/CC=C/CC)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCC=C/CC=C/CC=C/CC=C/CC=C/CC | | InChi: | InChI=1S/C53H80O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-23,26-29,32,34,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-,34-32-/t41-,42-,43-,46+,47+,48+,49+,50-,51-,52-,53+/m1/s1 | | Definition date: | 2009-08-06 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-3-{[6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl]oxy}-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
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 | | JM4 | | Name: | N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine | | Formula: | C11 H23 N3 O2 S | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])CCSC(C)C | | InChi: | InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1 | | Definition date: | 2009-09-17 | | Last modified: | 2011-06-04 | | Identifier: | N~5~-[(1Z)-3-(propan-2-ylsulfanyl)propanimidoyl]-L-ornithine |
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 | | JM6 | | Name: | N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine | | Formula: | C10 H21 N3 O2 S | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])CCCSC | | InChi: | InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1 | | Definition date: | 2009-09-15 | | Last modified: | 2011-06-04 | | Identifier: | N~5~-[(1Z)-4-(methylsulfanyl)butanimidoyl]-L-ornithine |
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 | | L2A | | Name: | (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid | | Formula: | C30 H51 N5 O8 | | SMILES: | O=C(O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)(C)CCCC=CCCC1)CC(=O)O)CC(C)C)CC(C)C)C | | InChi: | InChI=1S/C30H51N5O8/c1-18(2)15-20-24(38)33-21(16-19(3)4)26(40)35-30(6,28(42)43)14-12-10-8-7-9-11-13-29(5,31)27(41)34-22(17-23(36)37)25(39)32-20/h7-8,18-22H,9-17,31H2,1-6H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/b8-7+/t20-,21-,22-,29-,30-/m0/s1 | | Definition date: | 2008-03-20 | | Last modified: | 2011-06-04 | | Identifier: | (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid |
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 | | LBP | | Name: | (2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid | | Formula: | C8 H19 N2 O6 P S | | SMILES: | O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC | | InChi: | InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1 | | Definition date: | 2010-03-09 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid |
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 | | LN7 | | Name: | N~5~-[(1S)-1-aminopentyl]-L-ornithine | | Formula: | C10 H23 N3 O2 | | SMILES: | O=C(O)C(N)CCCNC(N)CCCC | | InChi: | InChI=1S/C10H23N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8-9,13H,2-7,11-12H2,1H3,(H,14,15)/t8-,9-/m0/s1 | | Definition date: | 2010-10-20 | | Last modified: | 2011-06-04 | | Identifier: | N~5~-[(1S)-1-aminopentyl]-L-ornithine |
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 | | 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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 | | 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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 | | O12 | | Name: | N~5~-dodecanoyl-L-ornithine | | Formula: | C17 H34 N2 O3 | | SMILES: | O=C(NCCCC(N)C(=O)O)CCCCCCCCCCC | | InChi: | InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-14-11-12-15(18)17(21)22/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1 | | Definition date: | 2008-02-25 | | Last modified: | 2011-06-04 | | Identifier: | N~5~-dodecanoyl-L-ornithine |
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