 | | FUZ | | Name: | 2-[(furan-2-ylmethyl)amino]benzoic acid | | Formula: | C12 H11 N O3 | | SMILES: | O=C(O)c2c(NCc1occc1)cccc2 | | InChi: | InChI=1S/C12H11NO3/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15) | | Definition date: | 2009-09-11 | | Last modified: | 2011-10-07 | | Identifier: | 2-[(furan-2-ylmethyl)amino]benzoic acid |
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 | | PKR | | Name: | (2S)-1-methylpyrrolidine-2-carbaldehyde | | Formula: | C6 H11 N O2 | | SMILES: | O=C(O)C1N(C)CCC1 | | InChi: | InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 | | Definition date: | 2009-07-01 | | Last modified: | 2011-08-06 | | Identifier: | 1-methyl-L-proline |
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 | | MZX | | Name: | 5,8-dimethoxy-4-methylquinolin-2(1H)-one | | Formula: | C12 H13 N O3 | | SMILES: | O=C2C=C(c1c(OC)ccc(OC)c1N2)C | | InChi: | InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14) | | Definition date: | 2010-07-01 | | Last modified: | 2011-07-29 | | Identifier: | 5,8-dimethoxy-4-methylquinolin-2(1H)-one |
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 | | 0ZY | | Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide | | Formula: | C19 H40 B N4 O6 | | SMILES: | O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C | | InChi: | InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1 | | Definition date: | 2008-08-19 | | Last modified: | 2011-07-13 | | Identifier: | N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide |
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 | | P0H | | Name: | N-[(benzyloxy)carbonyl]glycyl-L-proline | | Formula: | C15 H18 N2 O5 | | SMILES: | O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2 | | InChi: | InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1 | | Definition date: | 2010-11-12 | | Last modified: | 2011-07-13 | | Identifier: | N-[(benzyloxy)carbonyl]glycyl-L-proline |
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 | | ONH | | Name: | N~5~-hydroxy-L-ornithine | | Formula: | C5 H12 N2 O3 | | SMILES: | O=C(O)C(N)CCCNO | | InChi: | InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 | | Definition date: | 2011-06-02 | | Last modified: | 2011-07-08 | | Identifier: | N~5~-hydroxy-L-ornithine |
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 | | LLZ | | Name: | N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxopropyl]-L-lysine | | Formula: | C21 H28 N2 O4 | | SMILES: | O=C(O)C(N)CCCCNC(C)CC(=O)c1ccc2c(c1)ccc(OC)c2 | | InChi: | InChI=1S/C21H28N2O4/c1-14(23-10-4-3-5-19(22)21(25)26)11-20(24)17-7-6-16-13-18(27-2)9-8-15(16)12-17/h6-9,12-14,19,23H,3-5,10-11,22H2,1-2H3,(H,25,26)/t14-,19-/m0/s1 | | Definition date: | 2010-06-23 | | Last modified: | 2011-06-24 | | Identifier: | N~6~-[(2S)-4-(6-methoxynaphthalen-2-yl)-4-oxobutan-2-yl]-L-lysine |
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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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 | | HDE | | Name: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S | | Formula: | C34 H38 Fe N4 O5 | | SMILES: | O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C | | InChi: | InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23 | | Definition date: | 2010-10-20 | | Last modified: | 2011-06-04 | | Identifier: | {3-[(2R,5'S)-10',15'-diethyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,13,15,18]octaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron |
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 | | Z97 | | Name: | (E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-ornithine | | Formula: | C13 H20 N3 O7 P | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[CH](N)C(O)=O)c1O | | InChi: | InChI=1S/C13H20N3O7P/c1-8-12(17)10(6-15-4-2-3-11(14)13(18)19)9(5-16-8)7-23-24(20,21)22/h5-6,11,17H,2-4,7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-6+/t11-/m0/s1 | | Definition date: | 2009-12-05 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-azanyl-5-[(E)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid |
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 | | VX3 | | Name: | 2,3-diphenyl-1H-indole-7-carboxylic acid | | Formula: | C21 H15 N O2 | | SMILES: | O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24) | | Definition date: | 2007-11-29 | | Last modified: | 2011-06-04 | | Identifier: | 2,3-diphenyl-1H-indole-7-carboxylic acid |
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 | | SIR | | Name: | COBALT SIROHYDROCHLORIN | | Formula: | C42 H44 Co N4 O16 | | SMILES: | O=C(O)CC5(C(=C3C=C1C(=C(c8n1[Co+2]47n2c(c(c(c2cc6n7C(=CC5N34)C(CCC(=O)O)C6(CC(=O)O)C)CC(=O)O)CCC(=O)O)c8)CCC(=O)O)CC(=O)O)CCC(=O)O)C | | InChi: | InChI=1S/C42H44N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29 | | Definition date: | 2010-11-04 | | Last modified: | 2011-06-04 | | Identifier: | {3,3',3'',3'''-[(8S,9S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,9,12,13,22,24-hexahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}cobalt(2+) |
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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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 | | THZ | | Name: | 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine | | Formula: | C13 H17 N5 O S | | SMILES: | O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N | | InChi: | InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine |
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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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 | | 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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 | | 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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 | | 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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 | | 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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 | | 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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 | | 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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 | | 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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