![EI1 EI1](https://data.pdbj.org/pdbjplus/data/cc/svg/EI1.svg) | EI1 | Name: | 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL | Formula: | C15 H14 N2 O2 | SMILES: | Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3 | InChi: | InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3 | Definition date: | 2007-06-28 | Last modified: | 2011-06-04 | Identifier: | 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol |
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![6HE 6HE](https://data.pdbj.org/pdbjplus/data/cc/svg/6HE.svg) | 6HE | Name: | 6-METHY-6-DEPROPIONATEHEMIN | Formula: | C32 H30 Fe N4 O2 | SMILES: | O=C(O)CCc8c(c1n5c8C=C4C(=C(C3=Cc6c(C=C)c(c7C=C2C(C=C)=C(C(=C1)N2[Fe]5(N34)n67)C)C)C)C)C | InChi: | InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26 | Definition date: | 2007-03-29 | Last modified: | 2011-06-04 | Identifier: | [3-(8,13-diethenyl-3,7,12,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron |
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![3HX 3HX](https://data.pdbj.org/pdbjplus/data/cc/svg/3HX.svg) | 3HX | Name: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE | Formula: | C8 H21 N7 O3 | SMILES: | [O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN | InChi: | InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1 | Definition date: | 2006-08-07 | Last modified: | 2011-06-04 | Identifier: | 1-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine |
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![2S8 2S8](https://data.pdbj.org/pdbjplus/data/cc/svg/2S8.svg) | 2S8 | Name: | (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid | Formula: | C21 H30 N2 O4 | SMILES: | O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O | InChi: | InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1 | Definition date: | 2008-02-08 | Last modified: | 2011-06-04 | Identifier: | (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid |
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![ORX ORX](https://data.pdbj.org/pdbjplus/data/cc/svg/ORX.svg) | ORX | Name: | N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-ORNITHINE | Formula: | C13 H22 N3 O7 P | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCN | InChi: | InChI=1S/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/t11-/m1/s1 | Definition date: | 2003-02-10 | Last modified: | 2011-06-04 | Identifier: | N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-ornithine |
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![P2Y P2Y](https://data.pdbj.org/pdbjplus/data/cc/svg/P2Y.svg) | P2Y | Name: | (2S)-PYRROLIDIN-2-YLMETHYLAMINE | Formula: | C5 H12 N2 | SMILES: | NCC1NCCC1 | InChi: | InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1 | Definition date: | 2003-03-20 | Last modified: | 2011-06-04 | Identifier: | 1-[(2S)-pyrrolidin-2-yl]methanamine |
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![7MP 7MP](https://data.pdbj.org/pdbjplus/data/cc/svg/7MP.svg) | 7MP | Name: | 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM | Formula: | C22 H18 F3 N6 O2 | SMILES: | FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C | InChi: | InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1 | Definition date: | 2006-06-30 | Last modified: | 2011-06-04 | Identifier: | 7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium |
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![PEB PEB](https://data.pdbj.org/pdbjplus/data/cc/svg/PEB.svg) | PEB | Name: | PHYCOERYTHROBILIN | Formula: | C33 H40 N4 O6 | SMILES: | CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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![BSH BSH](https://data.pdbj.org/pdbjplus/data/cc/svg/BSH.svg) | BSH | Name: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid | Formula: | C16 H18 B N O6 S | SMILES: | O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2 | InChi: | InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1 | Definition date: | 2010-08-03 | Last modified: | 2011-06-04 | Identifier: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid |
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![PL1 PL1](https://data.pdbj.org/pdbjplus/data/cc/svg/PL1.svg) | 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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![PUB PUB](https://data.pdbj.org/pdbjplus/data/cc/svg/PUB.svg) | PUB | Name: | PHYCOUROBILIN | Formula: | C33 H42 N4 O6 | SMILES: | CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | InChi: | InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid |
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![DBV DBV](https://data.pdbj.org/pdbjplus/data/cc/svg/DBV.svg) | DBV | Name: | 15,16-DIHYDROBILIVERDIN | Formula: | C33 H36 N4 O6 | SMILES: | CC1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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![IOM IOM](https://data.pdbj.org/pdbjplus/data/cc/svg/IOM.svg) | IOM | Name: | (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID | Formula: | C4 H11 N3 O2 | SMILES: | O=C(O)CN(C)C(N)N | InChi: | InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9) | Definition date: | 2002-10-17 | Last modified: | 2011-06-04 | Identifier: | N-(diaminomethyl)-N-methylglycine |
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![RRC RRC](https://data.pdbj.org/pdbjplus/data/cc/svg/RRC.svg) | RRC | Name: | R-ROSCOVITINE | Formula: | C19 H26 N6 O | SMILES: | n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3 | InChi: | InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 | Definition date: | 2003-09-09 | Last modified: | 2011-06-04 | Identifier: | (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol |
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![RXD RXD](https://data.pdbj.org/pdbjplus/data/cc/svg/RXD.svg) | RXD | Name: | N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide | Formula: | C21 H18 F N3 O6 | SMILES: | FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2 | InChi: | InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30) | Definition date: | 2008-06-13 | Last modified: | 2011-06-04 | Identifier: | N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide |
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![NA2 NA2](https://data.pdbj.org/pdbjplus/data/cc/svg/NA2.svg) | NA2 | Name: | SODIUM ION, 2 WATER COORDINATED | Formula: | H4 Na O2 | SMILES: | [OH2-][Na+][OH2-] | InChi: | InChI=1/Na.2H2O/h | Definition date: | 1999-09-15 | Last modified: | 2008-10-14 |
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![NA5 NA5](https://data.pdbj.org/pdbjplus/data/cc/svg/NA5.svg) | NA5 | Name: | SODIUM ION, 5 WATERS COORDINATED | Formula: | H10 Na O5 | SMILES: | [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-] | InChi: | InChI=1/Na.5H2O/h | Definition date: | 1999-07-08 | Last modified: | 2008-10-14 |
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![NA6 NA6](https://data.pdbj.org/pdbjplus/data/cc/svg/NA6.svg) | NA6 | Name: | SODIUM ION, 6 WATERS COORDINATED | Formula: | H12 Na O6 | SMILES: | [OH2-][Na+]([OH2-])([OH2-])([OH2-])([OH2-])[OH2-] | InChi: | InChI=1/Na.6H2O/h | Definition date: | 1999-07-08 | Last modified: | 2008-10-14 |
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![NAO NAO](https://data.pdbj.org/pdbjplus/data/cc/svg/NAO.svg) | NAO | Name: | SODIUM ION, 1 WATER COORDINATED | Formula: | H2 Na O | SMILES: | [OH2-][Na+] | InChi: | InChI=1/Na.H2O/h | Definition date: | 1999-07-22 | Last modified: | 2008-10-14 |
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![NAW NAW](https://data.pdbj.org/pdbjplus/data/cc/svg/NAW.svg) | NAW | Name: | SODIUM ION, 3 WATERS COORDINATED | Formula: | H6 Na O3 | SMILES: | [OH2-][Na+]([OH2-])[OH2-] | InChi: | InChI=1/Na.3H2O/h | Definition date: | 1999-07-08 | Last modified: | 2008-10-14 |
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