| U67 | Name: | 4-methylpentan-1-amine | Formula: | C6 H15 N | SMILES: | CC(C)CCCN | InChi: | InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3 | Definition date: | 2020-04-27 | Last modified: | 2024-09-27 | Release date: | 2020-09-02 | Identifier: | 4-methylpentan-1-amine |
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| X6E | Name: | 2-ethyl-D-norvaline | Formula: | C7 H15 N O2 | SMILES: | CCCC(N)(CC)C(=O)O | InChi: | InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1 | Definition date: | 2023-06-02 | Last modified: | 2024-09-27 | Release date: | 2023-08-16 | Identifier: | 2-ethyl-D-norvaline |
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| LMB | Name: | Leptomycin B, bound form | Formula: | C33 H52 O7 | SMILES: | O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC | InChi: | InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | Definition date: | 2012-10-11 | Last modified: | 2024-09-27 | Release date: | 2013-01-04 | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
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| ZNL | Name: | N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | Formula: | C25 H27 N5 O3 S | SMILES: | O=C(Nc1nc2cccc(C)c2n1C1CCCCN(C1)C(=O)C=C)c1cc(NC(=O)C=C)sc1 | InChi: | InChI=1S/C25H27N5O3S/c1-4-20(31)27-21-13-17(15-34-21)24(33)28-25-26-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,27,31)(H,26,28,33)/t18-/m0/s1 | Definition date: | 2022-09-28 | Last modified: | 2024-09-27 | Release date: | 2023-10-18 | Identifier: | N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide |
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| SY2 | Name: | N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine | Formula: | C24 H41 N5 O6 | SMILES: | O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C | InChi: | InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1 | Synonyms: | Syringolin B | Definition date: | 2009-03-30 | Last modified: | 2024-09-27 | Identifier: | N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine |
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| J5V | Name: | N-(3-phenylprop-2-yn-1-yl)acetamide | Formula: | C11 H11 N O | SMILES: | C(c1ccccc1)#CCNC(=O)C | InChi: | InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13) | Definition date: | 2018-08-13 | Last modified: | 2024-09-27 | Release date: | 2019-12-18 | Identifier: | N-(3-phenylprop-2-yn-1-yl)acetamide |
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| YKD | Name: | (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid | Formula: | C23 H37 F2 N3 O8 S | SMILES: | O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(O)S(=O)(=O)O | InChi: | InChI=1S/C23H37F2N3O8S/c1-13(2)11-16(28-21(32)36-22(3,4)15-5-8-23(24,25)9-6-15)19(30)27-17(20(31)37(33,34)35)12-14-7-10-26-18(14)29/h10,13-17,20,31H,5-9,11-12H2,1-4H3,(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20-/m0/s1 | Definition date: | 2021-03-11 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | (1S,2S)-2-{[N-({[2-(4,4-difluorocyclohexyl)propan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid |
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| UY7 | Name: | (4S)-4-hydroxy-D-proline | Formula: | C5 H9 N O3 | SMILES: | C1C(O)CNC1C(O)=O | InChi: | InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 | Definition date: | 2020-06-04 | Last modified: | 2024-09-27 | Release date: | 2020-12-30 | Identifier: | (4S)-4-hydroxy-D-proline |
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| Z10 | Name: | [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron | Formula: | C15 H16 B F N O4 | SMILES: | C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O | InChi: | InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1 | Definition date: | 2010-12-15 | Last modified: | 2024-09-27 | Identifier: | [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron |
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| APK | Name: | 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE | Formula: | C16 H26 N7 O7 P | SMILES: | O=CC(N)CCCCNP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C16H26N7O7P/c17-9(5-24)3-1-2-4-22-31(27,28)29-6-10-12(25)13(26)16(30-10)23-8-21-11-14(18)19-7-20-15(11)23/h5,7-10,12-13,16,25-26H,1-4,6,17H2,(H2,18,19,20)(H2,22,27,28)/t9-,10+,12+,13+,16+/m0/s1 | Definition date: | 2006-02-21 | Last modified: | 2024-09-27 | Identifier: | 5'-O-[(S)-{[(5S)-5-amino-6-oxohexyl]amino}(hydroxy)phosphoryl]adenosine |
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| VSZ | Name: | Cystargolide A (bound) | Formula: | C18 H32 N2 O6 | SMILES: | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O | InChi: | InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1 | Synonyms: | (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid | Definition date: | 2023-03-31 | Last modified: | 2024-09-27 | Release date: | 2023-12-06 | Identifier: | (2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid |
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| U6A | Name: | N-carboxy-L-threonine | Formula: | C5 H9 N O5 | SMILES: | C(NC(C(C)O)C(=O)O)(O)=O | InChi: | InChI=1S/C5H9NO5/c1-2(7)3(4(8)9)6-5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1 | Definition date: | 2020-04-27 | Last modified: | 2024-09-27 | Release date: | 2020-09-23 | Identifier: | N-carboxy-L-threonine |
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| LME | Name: | (2S,3R)-2-azanyl-3-methyl-pentanedioic acid | Formula: | C6 H11 N O4 | SMILES: | O=C(O)C(N)C(CC(=O)O)C | InChi: | InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1 | Synonyms: | (3R)-3-methyl-L-glutamic acid | Definition date: | 2004-11-05 | Last modified: | 2024-09-27 | Identifier: | (3R)-3-methyl-L-glutamic acid |
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| QXN | Name: | 2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide | Formula: | C19 H29 N3 O2 | SMILES: | CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1 | InChi: | InChI=1S/C19H29N3O2/c1-4-19(5-2,15-23)18(24)20-17-8-6-7-16(13-17)14-22-11-9-21(3)10-12-22/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,24) | Definition date: | 2020-08-19 | Last modified: | 2024-09-27 | Release date: | 2021-06-30 | Identifier: | 2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide |
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| UYA | Name: | (4R)-4-hydroxy-D-proline | Formula: | C5 H9 N O3 | SMILES: | N1CC(CC1C(O)=O)O | InChi: | InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 | Definition date: | 2020-06-04 | Last modified: | 2024-09-27 | Release date: | 2020-12-30 | Identifier: | (4R)-4-hydroxy-D-proline |
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| S4L | Name: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C24 H35 N3 O8 S | SMILES: | O=C(OCc1ccccc1)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19-,20-,23-/m0/s1 | Definition date: | 2022-01-19 | Last modified: | 2024-09-27 | Release date: | 2022-05-04 | Identifier: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| YKF | Name: | methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate | Formula: | C23 H21 N3 O5 | SMILES: | O=C(OC)NN(C=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1 | InChi: | InChI=1S/C23H21N3O5/c1-16-13-18(26(15-27)25-23(29)30-2)11-12-21(16)24-22(28)17-7-6-10-20(14-17)31-19-8-4-3-5-9-19/h3-15H,1-2H3,(H,24,28)(H,25,29) | Definition date: | 2023-02-09 | Last modified: | 2024-09-27 | Release date: | 2024-02-21 | Identifier: | methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate |
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| OWF | Name: | (3S)-3-hydroxy-D-asparagine | Formula: | C4 H8 N2 O4 | SMILES: | NC(=O)C(O)C(N)C(O)=O | InChi: | InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m1/s1 | Definition date: | 2022-05-18 | Last modified: | 2024-09-27 | Release date: | 2023-01-11 | Identifier: | (3S)-3-hydroxy-D-asparagine |
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| BWL | Name: | (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid | Formula: | C28 H34 F3 N3 O4 | SMILES: | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O | InChi: | InChI=1S/C28H34F3N3O4/c1-3-32(4-2)16-17-33(26(36)18-25(35)24-6-5-15-34(24)27(37)38)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(29,30)31/h7-14,18,24,35H,3-6,15-17,19H2,1-2H3,(H,37,38)/b25-18-/t24-/m0/s1 | Definition date: | 2019-03-20 | Last modified: | 2024-09-27 | Release date: | 2020-12-30 | Identifier: | (2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
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| VEE | Name: | (1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | Formula: | C15 H30 N4 O4 | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-] | InChi: | InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1 | Synonyms: | N-alkyl mannocyclophellitol aziridine | Definition date: | 2021-05-11 | Last modified: | 2024-09-27 | Release date: | 2022-02-02 | Identifier: | (1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
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| APN | Name: | 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE | Formula: | C11 H16 N7 O3 | SMILES: | O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3+] | InChi: | InChI=1S/C11H15N7O3/c12-1-2-17(4-8(20)21)7(19)3-18-6-16-9-10(13)14-5-15-11(9)18/h5-6H,1-4,12H2,(H,20,21)(H2,13,14,15)/p+1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 2-{[(6-amino-9H-purin-9-yl)acetyl](carboxymethyl)amino}ethanaminium |
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| QXQ | Name: | ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide | Formula: | C24 H28 N2 O4 | SMILES: | CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4cc3C2)c1 | InChi: | InChI=1S/C24H28N2O4/c1-3-24(4-2,15-27)23(28)25-20-7-5-6-17(10-20)13-26-9-8-18-11-21-22(30-16-29-21)12-19(18)14-26/h5-7,10-12,15H,3-4,8-9,13-14,16H2,1-2H3,(H,25,28) | Definition date: | 2020-08-19 | Last modified: | 2024-09-27 | Release date: | 2021-06-30 | Identifier: | ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide |
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| BWO | Name: | (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid | Formula: | C30 H35 F6 N3 O5 | SMILES: | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O | InChi: | InChI=1S/C30H35F6N3O5/c1-3-37(4-2)14-15-38(27(41)17-25(40)24-6-5-13-39(24)28(42)43)18-20-7-9-21(10-8-20)23-12-11-22(30(34,35)36)16-26(23)44-19-29(31,32)33/h7-12,16-17,24,40H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/b25-17+/t24-/m0/s1 | Definition date: | 2019-03-20 | Last modified: | 2024-09-27 | Release date: | 2020-12-30 | Identifier: | (2~{S})-2-[(~{E})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
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| ZNT | Name: | 2'3'-cUA | Formula: | C19 H23 N7 O14 P2 | SMILES: | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)N1C=CC(=O)NC1=O | InChi: | InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 | Synonyms: | 1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione | Definition date: | 2023-03-17 | Last modified: | 2024-09-27 | Release date: | 2023-07-05 | Identifier: | 1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione |
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| J61 | Name: | N'-acetyl-2-chlorobenzohydrazide | Formula: | C9 H9 Cl N2 O2 | SMILES: | N(C(c1ccccc1Cl)=O)NC(=O)C | InChi: | InChI=1S/C9H9ClN2O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,13)(H,12,14) | Definition date: | 2018-08-13 | Last modified: | 2024-09-27 | Release date: | 2019-12-18 | Identifier: | N'-acetyl-2-chlorobenzohydrazide |
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