 | | VSN | | Name: | 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine | | Formula: | C10 H15 N5 O10 P2 S | | SMILES: | OP(O)(=S)OP(=O)(O)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O | | InChi: | InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 2023-09-16 | | Last modified: | 2023-11-17 | | Release date: | 2023-11-22 | | Identifier: | 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]guanosine |
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 | | WZ0 | | Name: | coumaphos | | Formula: | C14 H16 Cl O5 P S | | SMILES: | CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C | | InChi: | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 | | Synonyms: | O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate |
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 | | ZVJ | | Name: | Fenoterol | | Formula: | C17 H21 N O4 | | SMILES: | Oc1cc(cc(O)c1)C(O)CNC(C)Cc1ccc(O)cc1 | | InChi: | InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1 | | Definition date: | 2023-04-06 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl]benzene-1,3-diol |
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 | | WNF | | Name: | (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid | | Formula: | C15 H20 O3 | | SMILES: | O=C(O)C1CCCCC1COc1cc(C)ccc1 | | InChi: | InChI=1S/C15H20O3/c1-11-5-4-7-13(9-11)18-10-12-6-2-3-8-14(12)15(16)17/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3,(H,16,17)/t12-,14-/m0/s1 | | Definition date: | 2023-05-15 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid |
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 | | N6I | | Name: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one | | Formula: | C25 H26 Cl N5 O3 | | SMILES: | Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1 | | InChi: | InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1 | | Definition date: | 2022-03-24 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one |
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 | | Z80 | | Name: | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine | | Formula: | C17 H19 Cl N2 S | | SMILES: | CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 | | InChi: | InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 | | Synonyms: | Chlorpromazine | | Definition date: | 2010-02-24 | | Last modified: | 2022-10-05 | | Identifier: | 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine |
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 | | K2F | | Name: | 2'-methoxyethyl-adenosine-5'-thiophosphate | | Formula: | C13 H20 N5 O7 P S | | SMILES: | COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C13H20N5O7PS/c1-22-2-3-23-10-9(19)7(4-24-26(20,21)27)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,27)/t7-,9-,10-,13-/m1/s1 | | Synonyms: | (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol | | Definition date: | 2022-05-16 | | Last modified: | 2022-09-09 | | Release date: | 2022-09-14 | | Identifier: | (2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol |
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 | | K39 | | Name: | 2'-methoxyethyl-guanosine-5'-thiophosphate | | Formula: | C13 H20 N5 O8 P S | | SMILES: | COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N | | InChi: | InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1 | | Synonyms: | 2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one | | Definition date: | 2022-05-17 | | Last modified: | 2022-09-09 | | Release date: | 2022-09-14 | | Identifier: | 2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one |
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 | | 9FF | | Name: | 1H-indole-2-carbaldehyde | | Formula: | C9 H7 N O | | SMILES: | O=Cc1[nH]c2ccccc2c1 | | InChi: | InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H | | Definition date: | 2022-03-11 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | 1~{H}-indole-2-carbaldehyde |
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 | | T2S | | Name: | THYMIDINE-5'-DITHIOPHOSPHORATE | | Formula: | C10 H15 N2 O6 P S2 | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S | | InChi: | InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1 | | Definition date: | 2001-11-02 | | Last modified: | 2022-06-13 | | Identifier: | 5'-O-[(dithiophosphono)]thymidine |
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 | | ZM7 | | Name: | (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine | | Formula: | C17 H20 N2 S | | SMILES: | CN(C)C(C)CN1c2ccccc2Sc2ccccc12 | | InChi: | InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m1/s1 | | Definition date: | 2021-05-07 | | Last modified: | 2022-05-06 | | Release date: | 2022-05-11 | | Identifier: | (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine |
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 | | RY5 | | Name: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione | | Formula: | C15 H12 Cl N3 O3 | | SMILES: | Clc1ccc2c(CC[C]23NC(=O)N(Cc4ccon4)C3=O)c1 | | InChi: | InChI=1S/C15H12ClN3O3/c16-10-1-2-12-9(7-10)3-5-15(12)13(20)19(14(21)17-15)8-11-4-6-22-18-11/h1-2,4,6-7H,3,5,8H2,(H,17,21)/t15-/m0/s1 | | Definition date: | 2020-11-02 | | Last modified: | 2022-02-18 | | Release date: | 2022-02-23 | | Identifier: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione |
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 | | HZ0 | | Name: | (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate | | Formula: | C36 H50 Cl N3 O10 S2 | | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 | | InChi: | InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22-,26+,27-,28+,32+,35?,36+/m1/s1 | | Definition date: | 2021-02-25 | | Last modified: | 2021-07-02 | | Release date: | 2021-07-07 |
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 | | TTX | | Name: | TENTOXIN | | Formula: | C22 H30 N4 O4 | | SMILES: | O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=Cc2ccccc2)C)CC(C)C | | InChi: | InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 | | Definition date: | 2002-01-14 | | Last modified: | 2021-05-11 | | Identifier: | (3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone |
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 | | NYM | | Name: | 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE | | Formula: | C10 H16 N3 O7 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(N)C2)COP(=O)(O)O | | InChi: | InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 | | Synonyms: | PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER | | Definition date: | 2003-01-15 | | Last modified: | 2021-03-13 | | Identifier: | 3'-amino-3'-deoxythymidine 5'-(dihydrogen phosphate) |
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 | | TS6 | | Name: | Monothiophosphate | | Formula: | H3 O3 P S | | SMILES: | O=P(O)(O)S | | InChi: | InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5) | | Synonyms: | phosphorothioic O,O,S-acid | | Definition date: | 2009-08-31 | | Last modified: | 2021-03-13 | | Identifier: | phosphorothioic O,O,S-acid |
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 | | MIT | | Name: | amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium | | Formula: | C23 H37 N6 O5 S | | SMILES: | O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[NH2+])N | | InChi: | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/p+1/t14-,15-,17+,18-/m1/s1 | | Synonyms: | R-argatroban | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium |
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 | | 0GM | | Name: | N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide | | Formula: | C51 H61 N5 O6 | | SMILES: | O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC(=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccccc4ccc5)CC(C)C)CC(C)C | | InChi: | InChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1 | | Synonyms: | CP-129,541 | | Definition date: | 2008-09-14 | | Last modified: | 2021-03-13 | | Identifier: | N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide |
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 | | 0QS | | Name: | N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | | Formula: | C36 H56 F2 N7 O8 S | | SMILES: | O=S(=O)(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NCCN2CCOCC2)Cc3[nH+]cnc3)Cc4ccccc4)C(C)(C)C | | InChi: | InChI=1S/C36H55F2N7O8S/c1-34(2,3)54(51,52)44-29(20-25-10-6-4-7-11-25)32(47)42-28(22-27-23-39-24-41-27)31(46)43-30(21-26-12-8-5-9-13-26)36(49,50)35(37,38)33(48)40-14-15-45-16-18-53-19-17-45/h4,6-7,10-11,23-24,26,28-30,44,49-50H,5,8-9,12-22H2,1-3H3,(H,39,41)(H,40,48)(H,42,47)(H,43,46)/p+1/t28-,29-,30-/m0/s1 | | Synonyms: | PD-135,040 | | Definition date: | 2008-09-14 | | Last modified: | 2021-03-13 | | Identifier: | N-(tert-butylsulfonyl)-L-phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(morpholin-4-yl)ethyl]amino}-5-oxopentan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
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 | | 2Z3 | | Name: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide | | Formula: | C32 H49 F2 N5 O7 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3 | | InChi: | InChI=1S/C32H49F2N5O7/c1-3-4-15-24(27(40)38-26(21-23-13-9-6-10-14-23)32(44,45)31(33,34)29(42)35-2)36-28(41)25(20-22-11-7-5-8-12-22)37-30(43)39-16-18-46-19-17-39/h5,7-8,11-12,23-26,44-45H,3-4,6,9-10,13-21H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t24-,25-,26-/m0/s1 | | Synonyms: | CP-81,282 | | Definition date: | 2008-08-28 | | Last modified: | 2021-03-13 | | Identifier: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide |
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 | | 2ZS | | Name: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide | | Formula: | C31 H48 N4 O7 S | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3 | | InChi: | InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1 | | Synonyms: | CP-80,794 | | Definition date: | 2008-09-08 | | Last modified: | 2021-03-13 | | Identifier: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide |
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 | | 3TL | | Name: | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Formula: | C50 H64 N6 O10 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C | | InChi: | InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1 | | Synonyms: | TL-3, C2 symmetric inhibitor | | Definition date: | 2007-03-26 | | Last modified: | 2021-03-13 | | Identifier: | benzyl [(5S,8S,11S,12R,13R,14S,17S,20S)-11,14-dibenzyl-12,13-dihydroxy-5-methyl-3,6,9,16,19-pentaoxo-1-phenyl-8,17-di(propan-2-yl)-2-oxa-4,7,10,15,18-pentaazahenicosan-20-yl]carbamate (non-preferred name) |
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 | | 3ON | | Name: | (3R)-3-HYDROXY-8'-APOCAROTENOL | | Formula: | C30 H42 O2 | | SMILES: | OC1CC(=C(C=CC(=CC=CC(=C/C=C/C=C(C=CC=C(/C)CO)C)C)C)C(C)(C)C1)C | | InChi: | InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 | | Synonyms: | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL | | Definition date: | 2005-01-26 | | Last modified: | 2021-03-13 | | Identifier: | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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 | | 0EK | | Name: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine | | Formula: | C50 H77 N9 O9 | | SMILES: | O=C(O)C(NC(=O)C(NC(=O)N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4 | | InChi: | InChI=1S/C50H75N9O9/c1-33(2)30-59(48(66)57-38(23-15-16-24-51)44(61)56-42(47(64)65)27-36-21-13-8-14-22-36)31-43(60)39(25-34-17-9-6-10-18-34)54-46(63)41(28-37-29-52-32-53-37)55-45(62)40(26-35-19-11-7-12-20-35)58-49(67)68-50(3,4)5/h7-8,11-14,19-22,29,32-34,38-43,60H,6,9-10,15-18,23-28,30-31,51H2,1-5H3,(H,52,53)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H,58,67)(H,64,65)/p+2/t38-,39-,40-,41-,42-,43-/m0/s1 | | Synonyms: | CP-69,799 | | Definition date: | 2008-09-14 | | Last modified: | 2021-03-13 | | Identifier: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine |
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 | | 0EM | | Name: | N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | | Formula: | C32 H52 N6 O7 P | | SMILES: | O=C(NCC(C)CC)CP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC(C)C | | InChi: | InChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/p+1/t22-,25-,26-,28+/m0/s1 | | Synonyms: | PD-130,328 | | Definition date: | 2008-09-14 | | Last modified: | 2021-03-13 | | Identifier: | N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
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