 | | 4PR | | Name: | (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE | | Formula: | C28 H41 N5 O6 | | SMILES: | O=C(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(O)C(=O)NC(c2ccccc2)C)CCCC)C3 | | InChi: | InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1 | | Definition date: | 2005-11-08 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate |
|
 | | 4QB | | Name: | 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID | | Formula: | C27 H31 N5 O5 | | SMILES: | O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2 | | InChi: | InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1 | | Definition date: | 2004-01-09 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid |
|
 | | 4QK | | Name: | 6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine | | Formula: | C10 H19 N5 O2 | | SMILES: | NC(CCCCn1cc(CCN)nn1)C(O)=O | | InChi: | InChI=1S/C10H19N5O2/c11-5-4-8-7-15(14-13-8)6-2-1-3-9(12)10(16)17/h7,9H,1-6,11-12H2,(H,16,17)/t9-/m0/s1 | | Definition date: | 2016-07-19 | | Last modified: | 2024-09-27 | | Release date: | 2016-09-21 | | Identifier: | 6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine |
|
 | | 4R8 | | Name: | (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid | | Formula: | C22 H32 O3 | | SMILES: | O=C(C/C=C/CCC=C/CC=C/CC=C/CC=C/CC)CCC(=O)O | | InChi: | InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,17-16+ | | Synonyms: | 4-OXODOCOSAHEXAENOIC ACID | | Definition date: | 2008-06-02 | | Last modified: | 2024-09-27 | | Identifier: | (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid |
|
 | | 4SO | | Name: | 4-sulfamoylbenzoic acid | | Formula: | C7 H7 N O4 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)O)cc1 | | InChi: | InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12) | | Definition date: | 2011-03-22 | | Last modified: | 2024-09-27 | | Identifier: | 4-sulfamoylbenzoic acid |
|
 | | 4V0 | | Name: | 3-(3H-azepin-5-yl)-L-alanine | | Formula: | C9 H12 N2 O2 | | SMILES: | NC(C(=O)O)CC1=CCC=NC=C1 | | InChi: | InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1 | | Definition date: | 2015-06-03 | | Last modified: | 2024-09-27 | | Release date: | 2016-07-13 | | Identifier: | 3-(3H-azepin-5-yl)-L-alanine |
|
 | | 4W8 | | Name: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C32 H35 N5 O5 S | | SMILES: | COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C | | InChi: | InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1 | | Definition date: | 2021-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-11-10 | | Identifier: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | | 4WI | | Name: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C23 H34 F3 N5 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | | InChi: | InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9+/t11-,12-,13-,14-,15-,16+/m0/s1 | | Synonyms: | PF-07321332, bound form | | Definition date: | 2021-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-11-10 | | Identifier: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | | 4WQ | | Name: | (2S)-2-amino-7,7-dimethyloctanoic acid | | Formula: | C10 H21 N O2 | | SMILES: | NC(C(=O)O)CCCCC(C)(C)C | | InChi: | InChI=1S/C10H21NO2/c1-10(2,3)7-5-4-6-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13)/t8-/m0/s1 | | Definition date: | 2015-06-12 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-01 | | Identifier: | (2S)-2-amino-7,7-dimethyloctanoic acid |
|
 | | 4XP | | Name: | 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole) | | Formula: | C9 H14 N6 | | SMILES: | C(Cc1nnn(C)c1)Cc2nnn(c2)C | | InChi: | InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3 | | Definition date: | 2015-06-18 | | Last modified: | 2024-09-27 | | Release date: | 2016-06-29 | | Identifier: | 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole) |
|
 | | 4XQ | | Name: | 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole) | | Formula: | C15 H26 N6 | | SMILES: | C(Cn1cc(nn1)CCCCCc2cn(CCC)nn2)C | | InChi: | InChI=1S/C15H26N6/c1-3-10-20-12-14(16-18-20)8-6-5-7-9-15-13-21(11-4-2)19-17-15/h12-13H,3-11H2,1-2H3 | | Definition date: | 2015-06-18 | | Last modified: | 2024-09-27 | | Release date: | 2016-06-29 | | Identifier: | 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole) |
|
 | | 4Y8 | | Name: | 1-hydroxypropan-2-one | | Formula: | C3 H6 O2 | | SMILES: | O=C(C)CO | | InChi: | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 | | Definition date: | 2015-03-05 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-01 | | Identifier: | 1-hydroxypropan-2-one |
|
 | | 4YG | | Name: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C28 H39 N5 O6 S2 | | SMILES: | CC(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C | | InChi: | InChI=1S/C28H39N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-23,32,34H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21-,22-,23-/m0/s1 | | Definition date: | 2021-07-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-11-10 | | Identifier: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | | 4YU | | Name: | methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate | | Formula: | C17 H20 N2 O4 | | SMILES: | O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C | | InChi: | InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21) | | Definition date: | 2015-06-26 | | Last modified: | 2024-09-27 | | Release date: | 2015-09-30 | | Identifier: | methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate |
|
 | | 50A | | Name: | 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose | | Formula: | C5 H10 F O7 P | | SMILES: | FC1C(O)C(OC1O)COP(=O)(O)O | | InChi: | InChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1 | | Synonyms: | Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form | | Definition date: | 2011-05-24 | | Last modified: | 2024-09-27 | | Identifier: | 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose |
|
 | | EKZ | | Name: | 4-tert-butylbenzene-1,2-diol | | Formula: | C10 H14 O2 | | SMILES: | Oc1ccc(cc1O)C(C)(C)C | | InChi: | InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 | | Synonyms: | 4-tert-Butylcatechol (CAS 98-29-3) | | Definition date: | 2013-05-21 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-23 | | Identifier: | 4-tert-butylbenzene-1,2-diol |
|
 | | EL5 | | Name: | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid | | Formula: | C33 H36 N4 O6 | | SMILES: | CC=C1C(=C/C2=N/C(=Cc3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C | | 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/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13+,27-14-,29-15-/t19-/m0/s1 | | Synonyms: | biliverdin, bound form at Pfr state | | Definition date: | 2018-03-26 | | Last modified: | 2024-09-27 | | Release date: | 2018-11-28 | | Identifier: | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid |
|
 | | ELI | | Name: | 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID | | Formula: | C17 H18 O4 | | SMILES: | O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O | | InChi: | InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19) | | Definition date: | 2006-04-06 | | Last modified: | 2024-09-27 | | Identifier: | 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid |
|
 | | ELL | | Name: | (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propanal | | Formula: | C7 H12 N2 O2 | | SMILES: | N[CH](C[CH]1CCNC1=O)C=O | | InChi: | InChI=1S/C7H12N2O2/c8-6(4-10)3-5-1-2-9-7(5)11/h4-6H,1-3,8H2,(H,9,11)/t5-,6-/m0/s1 | | Definition date: | 2020-01-14 | | Last modified: | 2024-09-27 | | Release date: | 2020-04-29 | | Identifier: | (2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propanal |
|
 | | ELT | | Name: | ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid | | Formula: | C4 H12 N O3 P | | SMILES: | CCO[P](O)(=O)N(C)C | | InChi: | InChI=1S/C4H12NO3P/c1-4-8-9(6,7)5(2)3/h4H2,1-3H3,(H,6,7) | | Definition date: | 2018-03-28 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid |
|
 | | ELY | | Name: | N~6~,N~6~-diethyl-L-lysine | | Formula: | C10 H22 N2 O2 | | SMILES: | C(=O)(C(N)CCCCN(CC)CC)O | | InChi: | InChI=1S/C10H22N2O2/c1-3-12(4-2)8-6-5-7-9(11)10(13)14/h9H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1 | | Synonyms: | (2S)-2-azanyl-6-(diethylamino)hexanoic acid | | Definition date: | 2011-03-25 | | Last modified: | 2024-09-27 | | Identifier: | N~6~,N~6~-diethyl-L-lysine |
|
 | | EME | | Name: | N-methyl-L-glutamic acid | | Formula: | C6 H11 N O4 | | SMILES: | O=C(O)C(NC)CCC(=O)O | | InChi: | InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 | | Definition date: | 2012-03-20 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-L-glutamic acid |
|
 | | EMM | | Name: | [METHYL(VINYL)AMINO]METHANOL | | Formula: | C4 H7 N O2 | | SMILES: | O=C(O)N(C=C)C | | InChi: | InChI=1S/C4H7NO2/c1-3-5(2)4(6)7/h3H,1H2,2H3,(H,6,7) | | Synonyms: | N,N-ETHYLMETHYLCARBAMATE | | Definition date: | 2001-12-04 | | Last modified: | 2024-09-27 | | Identifier: | ethenyl(methyl)carbamic acid |
|
 | | ENB | | Name: | ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE | | Formula: | C29 H42 N4 O7 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C | | InChi: | InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21?,23-,24-/m0/s1 | | Synonyms: | (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER | | Definition date: | 2004-08-16 | | Last modified: | 2024-09-27 | | Identifier: | ethyl (2E,4S)-4-{[(2S)-2-{[N-(tert-butoxycarbonyl)-L-valyl]amino}-2-phenylacetyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
|
 | | END | | Name: | 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL | | Formula: | C17 H24 O7 | | SMILES: | O2C(C(O)C=CC3OC1C(O)C4OCC=CCC4OC1CC23)CO | | InChi: | InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1 | | Definition date: | 2007-10-03 | | Last modified: | 2024-09-27 | | Identifier: | 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol |
|
