| OP7 | Name: | methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Formula: | C34 H45 N3 O8 | SMILES: | c5c(CC(C(CC(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)NC(C(C4CCCC4)NC(OC)=O)=O)cccc5 | InChi: | InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
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| OPJ | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H43 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C5(CCCC5)NC(=O)OC | InChi: | InChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)35-26(19-23-12-6-3-7-13-23)27(37)20-24(18-22-10-4-2-5-11-22)34-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate |
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| OQ7 | Name: | methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Formula: | C34 H45 N3 O8 | SMILES: | C2C1C(COC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C(C5CCCC5)NC(OC)=O)=O)O | InChi: | InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
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| OQA | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H45 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(CC)C)NC(OC)=O | InChi: | InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24+,25+,26+,27+,28+,29+,31-/m1/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| OQD | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H45 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)CC)NC(OC)=O | InChi: | InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24-,25-,26-,27-,28-,29-,31+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| OQG | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C32 H43 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)C)NC(OC)=O | InChi: | InChI=1S/C32H43N3O8/c1-20(2)28(35-31(38)40-3)29(37)34-25(17-22-12-8-5-9-13-22)26(36)18-23(16-21-10-6-4-7-11-21)33-32(39)43-27-19-42-30-24(27)14-15-41-30/h4-13,20,23-28,30,36H,14-19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,30+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| OQP | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H43 N3 O8 | SMILES: | C2(C1CCOC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C5(CCCC5)NC(=O)OC)=O)O | InChi: | InChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)34-24(18-22-10-4-2-5-11-22)20-27(37)26(19-23-12-6-3-7-13-23)35-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate |
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| OQV | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H45 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(Cc2ccccc2)NC(C(C(C)(C)C)NC(OC)=O)=O)O)NC(OC3C4C(OC3)OCC4)=O | InChi: | InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)34-23(17-21-11-7-5-8-12-21)19-26(37)25(18-22-13-9-6-10-14-22)35-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| OQY | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C33 H45 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)(C)C)NC(OC)=O | InChi: | InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| OR1 | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate | Formula: | C35 H42 N2 O7 | SMILES: | C(C(C(CC(NC(OC1C2C(OC1)OCC2)=O)Cc3ccccc3)O)NC(=O)COc4c(cccc4C)C)c5ccccc5 | InChi: | InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1 | Definition date: | 2019-07-02 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate |
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| ORV | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Formula: | C30 H39 N3 O8 | SMILES: | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C)NC(OC)=O | InChi: | InChI=1S/C30H39N3O8/c1-19(31-29(36)38-2)27(35)33-24(16-21-11-7-4-8-12-21)25(34)17-22(15-20-9-5-3-6-10-20)32-30(37)41-26-18-40-28-23(26)13-14-39-28/h3-12,19,22-26,28,34H,13-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t19-,22-,23-,24-,25-,26-,28+/m0/s1 | Definition date: | 2019-07-03 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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| D4R | Name: | (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline | Formula: | C19 H21 N O3 | SMILES: | COC1=CC=C2[CH]3Cc4ccc(OC)c5O[CH]1[C]2(CCN3C)c45 | InChi: | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 | Synonyms: | Thebaine | Definition date: | 2019-06-27 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | (4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline |
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| KAS | Name: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid | Formula: | C10 H11 B N3 O7 P | SMILES: | OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O | InChi: | InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20) | Definition date: | 2019-08-16 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid |
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| ERF | Name: | phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid | Formula: | C7 H9 B N3 O5 P S | SMILES: | OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O | InChi: | InChI=1S/C7H9BN3O5PS/c12-8(16-17(13,14)15)5-11-3-7(9-10-11)6-1-2-18-4-6/h1-4,12H,5H2,(H2,13,14,15) | Definition date: | 2019-08-16 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid |
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| P1K | Name: | phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid | Formula: | C6 H11 B F3 N4 O7 P S | SMILES: | OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O | InChi: | InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18) | Definition date: | 2019-08-16 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid |
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| P3V | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate | Formula: | C27 H37 N3 O8 S | SMILES: | Nc1ccc(cc1)S(=O)(=O)N(CC(C(Cc2ccccc2)NC(=O)OC3C4C(OC3)OCC4)(O)O)CC(C)C | InChi: | InChI=1S/C27H37N3O8S/c1-18(2)15-30(39(34,35)21-10-8-20(28)9-11-21)17-27(32,33)24(14-19-6-4-3-5-7-19)29-26(31)38-23-16-37-25-22(23)12-13-36-25/h3-11,18,22-25,32-33H,12-17,28H2,1-2H3,(H,29,31)/t22-,23-,24-,25+/m0/s1 | Definition date: | 2019-07-25 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate |
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| PKV | Name: | [4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | Formula: | C11 H16 B N4 O7 P S | SMILES: | Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2 | InChi: | InChI=1S/C11H16BN4O7PS/c1-9-2-4-11(5-3-9)25(21,22)13-6-10-7-16(15-14-10)8-12(17)23-24(18,19)20/h2-5,7,13,17H,6,8H2,1H3,(H2,18,19,20) | Definition date: | 2019-08-16 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | [4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid |
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| PKY | Name: | [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | Formula: | C10 H12 B N4 O6 P | SMILES: | NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2 | InChi: | InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20) | Definition date: | 2019-08-16 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid |
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| VA1 | Name: | {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | Formula: | C11 H10 B N O4 S | SMILES: | O=CN(C=O)Cc2cc1c(sc(c1)B(O)O)cc2 | InChi: | InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2 | Synonyms: | 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID | Definition date: | 2006-09-01 | Last modified: | 2020-06-17 | Identifier: | {5-[(diformylamino)methyl]-1-benzothiophen-2-yl}boronic acid |
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| X6D | Name: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE | Formula: | C28 H30 Br Cl N6 O | SMILES: | Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6 | InChi: | InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33) | Synonyms: | CTT137444 | Definition date: | 2010-02-17 | Last modified: | 2020-06-17 | Identifier: | 6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine |
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| HDD | Name: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE | Formula: | C34 H32 Fe N4 O5 | SMILES: | O=C(O)CCc1c(c2C=C7C(=C(C=C)C6=Cc5c(c(C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C | InChi: | InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23 | Synonyms: | HEME | Definition date: | 2000-08-22 | Last modified: | 2020-06-17 | Identifier: | {3-[(2R,5'S)-9',14'-diethenyl-5'-hydroxy-5',10',15',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),2,6,8,10,12,14,16,18]nonaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron |
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| ZA2 | Name: | [(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | Formula: | C8 H10 B Cl N O4 | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1Cl | InChi: | InChI=1S/C8H10BClNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1 | Synonyms: | 2-CHLOROBENZAMIDOMETHYLBORONIC ACID | Definition date: | 2010-12-15 | Last modified: | 2020-06-17 | Identifier: | [(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron |
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| WAA | Name: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-(
1H-indol-3-yl)propanoic acid | Formula: | C31 H40 N2 O3 | SMILES: | CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1 | InChi: | InChI=1S/C31H40N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-9,11,16,18-19,24,26-27,32H,7,10,12-15,17H2,1-4H3,(H,33,36)(H,34,35)/t24-,26-,27+,30+,31+/m0/s1 | Synonyms: | N-Abietoyl-L-Tryptophan | Definition date: | 2019-03-15 | Last modified: | 2020-06-17 | Release date: | 2020-03-18 | Identifier: | (2~{S})-2-[[(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
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| XT2 | Name: | (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(
2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p
yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid | Formula: | C44 H68 O13 | SMILES: | O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5)CC6)C)C(O)CC7 | InChi: | InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1 | Synonyms: | DINOPHYSISTOXIN-2 | Definition date: | 2009-10-22 | Last modified: | 2020-06-17 | Identifier: | (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid |
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| YT5 | Name: | Moiramide B | Formula: | C25 H31 N3 O5 | SMILES: | CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2 | InChi: | InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1 | Synonyms: | (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi
danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide | Definition date: | 2016-06-09 | Last modified: | 2020-06-17 | Release date: | 2016-08-10 | Identifier: | (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide |
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