 | | XRE | | Name: | 5-hydroxyproline | | Formula: | C5 H9 N O3 | | SMILES: | O[CH]1CC[CH](N1)C(O)=O | | InChi: | InChI=1S/C5H9NO3/c7-4-2-1-3(6-4)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 | | Synonyms: | (2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid | | Definition date: | 2023-11-08 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-25 | | Identifier: | (2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid |
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 | | NZV | | Name: | ceftriaxone, bound form | | Formula: | C18 H20 N8 O8 S3 | | SMILES: | O=C(/C(c1csc(N)n1)=NOC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C | | InChi: | InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1 | | Definition date: | 2019-05-30 | | Last modified: | 2024-09-27 | | Release date: | 2019-08-07 | | Identifier: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | KCM | | Name: | N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine | | Formula: | C13 H19 N5 O S | | SMILES: | C(CCCNC(N)=N)(N)C(c1sc2c(n1)cccc2)O | | InChi: | InChI=1S/C13H19N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,11,19H,3-4,7,14H2,(H4,15,16,17)/t8-,11-/m0/s1 | | Definition date: | 2018-11-20 | | Last modified: | 2024-09-27 | | Release date: | 2019-10-02 | | Identifier: | N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine |
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 | | KRN | | Name: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid | | Formula: | C10 H12 O4 | | SMILES: | C(C(O)=O)CC(c1c(cccc1)O)O | | InChi: | InChI=1S/C10H12O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)/t9-/m1/s1 | | Definition date: | 2017-05-29 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid |
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 | | YVV | | Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Formula: | C35 H44 N4 O7 | | SMILES: | C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC | | InChi: | InChI=1S/C35H44N4O7/c1-3-20-45-21-18-31(40)38-29(22-25-11-7-5-8-12-25)35(44)39-30(23-26-13-9-6-10-14-26)34(43)37-28(15-16-32(41)46-4-2)24-27-17-19-36-33(27)42/h1,5-14,27-30H,4,15-24H2,2H3,(H,36,42)(H,37,43)(H,38,40)(H,39,44)/t27-,28+,29+,30-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
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 | | LYR | | Name: | N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE | | Formula: | C26 H42 N2 O2 | | SMILES: | O=C(O)C(N)CCCCNC/C=C(/C=CC=C(C=CC1=C(CCCC1(C)C)C)C)C | | InChi: | InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8-,15-14+,20-10+,21-16+/t24-/m0/s1 | | Definition date: | 2005-03-17 | | Last modified: | 2024-09-27 | | Identifier: | N~6~-[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]-L-lysine |
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 | | XD1 | | Name: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C8 H14 N2 O3 S | | SMILES: | O=C(O)C1NC(SC1(C)C)C(N)C=O | | InChi: | InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1 | | Synonyms: | 6-aminopenicillian, bound form | | Definition date: | 2010-06-08 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | SHO | | Name: | 5-HYDROXYLAEVULINIC ACID | | Formula: | C5 H10 O3 | | SMILES: | O=C(O)CCCCO | | InChi: | InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8) | | Synonyms: | 5-HYDROXYPENTANOIC ACID | | Definition date: | 2004-07-11 | | Last modified: | 2024-09-27 | | Identifier: | 5-hydroxypentanoic acid |
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 | | LYS | | Name: | LYSINE | | Formula: | C6 H15 N2 O2 | | SMILES: | O=C(O)C(N)CCCC[NH3+] | | InChi: | InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 6-ammonio-L-norleucine |
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 | | NZX | | Name: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one | | Formula: | C27 H35 N5 O | | SMILES: | CCC(=O)N1CC2(CC(C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]ncc56)C1 | | InChi: | InChI=1S/C27H35N5O/c1-4-23(33)31-15-27(16-31)12-20(13-27)32-18(3)25(26(30-32)19-8-6-5-7-9-19)24-17(2)10-11-22-21(24)14-28-29-22/h10-11,14,19-20H,4-9,12-13,15-16H2,1-3H3,(H,28,29) | | Synonyms: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor) | | Definition date: | 2022-08-25 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-07 | | Identifier: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one |
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 | | VOX | | Name: | ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide | | Formula: | C35 H52 N6 O6 | | SMILES: | C[CH](O)[CH](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O | | InChi: | InChI=1S/C35H52N6O6/c1-23-10-15-27(16-11-23)40-41-28-17-13-26(14-18-28)8-6-4-5-7-9-32(45)39-33(25(3)42)35(47)38-30-22-29(43)20-21-36-31(44)19-12-24(2)37-34(30)46/h10-11,13-18,24-25,29-30,33,40-43H,4-9,12,19-22H2,1-3H3,(H,36,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25+,29-,30-,33-/m0/s1 | | Definition date: | 2023-03-22 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-27 | | Identifier: | ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide |
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 | | XD2 | | Name: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Formula: | C18 H20 N6 O5 S2 | | SMILES: | O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C | | InChi: | InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1 | | Synonyms: | Cefamandole, bound form | | Definition date: | 2010-06-09 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | MDF | | Name: | META, META'-DI-HYDROXY-PHENYLALANINE | | Formula: | C9 H11 N O4 | | SMILES: | O=C(OC)C(c1cc(O)cc(O)c1)N | | InChi: | InChI=1S/C9H11NO4/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8,11-12H,10H2,1H3/t8-/m0/s1 | | Definition date: | 2002-09-02 | | Last modified: | 2024-09-27 | | Identifier: | methyl (2S)-amino(3,5-dihydroxyphenyl)ethanoate |
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 | | KCP | | Name: | 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID | | Formula: | C14 H16 N2 O5 S2 | | SMILES: | O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C | | InChi: | InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1 | | Synonyms: | HYDROLYZED CEPHALOTHIN | | Definition date: | 2002-02-07 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | LYT | | Name: | BUTYLAMINE | | Formula: | C4 H11 N | | SMILES: | NCCCC | | InChi: | InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | butan-1-amine |
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 | | 4BA | | Name: | 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID | | Formula: | C11 H13 N O4 | | SMILES: | O=C(O)c1ccc(cc1)CNCCC(=O)O | | InChi: | InChI=1S/C11H13NO4/c13-10(14)5-6-12-7-8-1-3-9(4-2-8)11(15)16/h1-4,12H,5-7H2,(H,13,14)(H,15,16) | | Definition date: | 2000-08-08 | | Last modified: | 2024-09-27 | | Identifier: | 4-{[(2-carboxyethyl)amino]methyl}benzoic acid |
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 | | VOY | | Name: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide | | Formula: | C31 H30 N8 O3 | | SMILES: | CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N | | InChi: | InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+ | | Definition date: | 2020-08-31 | | Last modified: | 2024-09-27 | | Release date: | 2021-09-08 | | Identifier: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide |
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 | | YVY | | Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide | | Formula: | C31 H39 N5 O6 | | SMILES: | CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1 | | InChi: | InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide |
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 | | PNM | | Name: | OPEN FORM - PENICILLIN G | | Formula: | C16 H20 N2 O4 S | | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2 | | InChi: | InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1 | | Definition date: | 2000-10-23 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid |
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 | | UHC | | Name: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate | | Formula: | C19 H35 N2 O9 P S | | SMILES: | CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | | InChi: | InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1 | | Definition date: | 2023-06-02 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-15 | | Identifier: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate |
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 | | SVS | | Name: | 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine | | Formula: | C18 H22 N6 O6 S | | SMILES: | O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O | | InChi: | InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1 | | Definition date: | 2011-04-12 | | Last modified: | 2024-09-27 | | Identifier: | 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine |
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 | | VAD | | Name: | DEAMINOHYDROXYVALINE | | Formula: | C5 H10 O3 | | SMILES: | O=C(O)C(O)C(C)C | | InChi: | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2-hydroxy-3-methylbutanoic acid |
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 | | MDH | | Name: | N-METHYLDEHYDROBUTYRINE | | Formula: | C5 H9 N O2 | | SMILES: | O=C(O)C(=C/C)/NC | | InChi: | InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3- | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (2Z)-2-(methylamino)but-2-enoic acid |
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 | | Y56 | | Name: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide | | Formula: | C34 H36 N8 O2 | | SMILES: | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1 | | InChi: | InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1 | | Definition date: | 2021-10-12 | | Last modified: | 2024-09-27 | | Release date: | 2023-06-28 | | Identifier: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide |
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 | | YVZ | | Name: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C24 H37 F3 N4 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | | InChi: | InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1 | | Definition date: | 2023-02-24 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-24 | | Identifier: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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