 | X70 | Name: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Formula: | C28 H40 F5 N5 O6 | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | InChi: | InChI=1S/C28H40F5N5O6/c1-25(2,3)19(36-24(44)28(31,32)33)23(43)38-10-14-16(26(14,4)5)17(38)21(41)35-15(9-13-7-6-8-34-20(13)40)18(39)22(42)37-11-27(29,30)12-37/h13-19,39H,6-12H2,1-5H3,(H,34,40)(H,35,41)(H,36,44)/t13-,14-,15-,16-,17-,18+,19+/m0/s1 | Definition date: | 2022-11-02 | Last modified: | 2024-09-27 | Release date: | 2023-10-11 | Identifier: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | YCK | Name: | N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide | Formula: | C17 H35 N4 O8 P | SMILES: | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C | InChi: | InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1 | Definition date: | 2023-01-24 | Last modified: | 2024-09-27 | Release date: | 2023-06-21 | Identifier: | N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide |
|
 | UB4 | Name: | (2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid | Formula: | C11 H12 N2 O2 S | SMILES: | C(O)(C(CCc2nc1ccccc1s2)N)=O | InChi: | InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1 | Definition date: | 2020-05-06 | Last modified: | 2024-09-27 | Release date: | 2020-05-20 | Identifier: | (2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid |
|
 | WR9 | Name: | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide | Formula: | C24 H31 N3 O4 | SMILES: | O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1 | InChi: | InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1 | Definition date: | 2022-10-14 | Last modified: | 2024-09-27 | Release date: | 2023-10-11 | Identifier: | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
|
 | KZ4 | Name: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C14 H14 Br N3 O4 S | SMILES: | NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(cc2)O)Br)CC(=O)O | InChi: | InChI=1S/C14H14BrN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/b10-4-/t9-/m0/s1 | Synonyms: | CHROMOPHORE (CYS-TYR-GLY)3-Br | Definition date: | 2019-01-25 | Last modified: | 2024-09-27 | Release date: | 2019-06-12 | Identifier: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
|
 | YCL | Name: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid | Formula: | C15 H19 Cl N4 O4 | SMILES: | ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O | InChi: | InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 | Synonyms: | o-Cl-amidine | Definition date: | 2011-08-08 | Last modified: | 2024-09-27 | Identifier: | 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
|
 | OMZ | Name: | (betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE | Formula: | C9 H10 Cl N O4 | SMILES: | Clc1cc(ccc1O)C(O)C(C(=O)O)N | InChi: | InChI=1S/C9H10ClNO4/c10-5-3-4(1-2-6(5)12)8(13)7(11)9(14)15/h1-3,7-8,12-13H,11H2,(H,14,15)/t7-,8-/m1/s1 | Definition date: | 2010-08-06 | Last modified: | 2024-09-27 | Identifier: | (betaR)-3-chloro-beta-hydroxy-D-tyrosine |
|
 | YPP | Name: | Hydrolyzed piperacillin | Formula: | C23 H29 N5 O8 S | SMILES: | O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3 | InChi: | InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1 | Synonyms: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Definition date: | 2011-01-06 | Last modified: | 2024-09-27 | Identifier: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
|
 | ZSC | Name: | 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid | Formula: | C10 H11 N O6 S | SMILES: | O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C | InChi: | InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15) | Definition date: | 2011-12-08 | Last modified: | 2024-09-27 | Release date: | 2012-11-16 | Identifier: | 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid |
|
 | O7K | Name: | pyrazinoquinolinone | Formula: | C25 H23 Cl F2 N4 O3 | SMILES: | CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O | InChi: | InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1 | Synonyms: | (2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one. | Definition date: | 2020-02-18 | Last modified: | 2024-09-27 | Release date: | 2020-02-26 |
|
 | UB6 | Name: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide | Formula: | C27 H32 N6 O3 S | SMILES: | CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C | InChi: | InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1 | Definition date: | 2022-08-16 | Last modified: | 2024-09-27 | Release date: | 2022-11-16 | Identifier: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide |
|
 | YCM | Name: | S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE | Formula: | C5 H10 N2 O3 S | SMILES: | O=C(O)C(N)CSCC(=O)N | InChi: | InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 | Synonyms: | CYSTEINE-S-ACETAMIDE | Definition date: | 2002-02-18 | Last modified: | 2024-09-27 | Identifier: | S-(2-amino-2-oxoethyl)-L-cysteine |
|
 | XZ6 | Name: | 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one | Formula: | C8 H9 N2 O2 S | SMILES: | Cc1csc2N=C(CO)CC(=O)[n]12 | InChi: | InChI=1S/C8H9N2O2S/c1-5-4-13-8-9-6(3-11)2-7(12)10(5)8/h4,11H,2-3H2,1H3 | Definition date: | 2023-11-14 | Last modified: | 2024-09-27 | Release date: | 2024-02-14 | Identifier: | 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one |
|
 | 4II | Name: | (2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid | Formula: | C9 H10 N4 O2 | SMILES: | N[CH](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O | InChi: | InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1 | Definition date: | 2018-08-19 | Last modified: | 2024-09-27 | Release date: | 2018-12-05 | Identifier: | (2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid |
|
 | UON | Name: | 4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde | Formula: | C15 H11 Cl N2 O2 | SMILES: | COc1ccc2n(c(Cl)nc2c1)c3ccc(C=O)cc3 | InChi: | InChI=1S/C15H11ClN2O2/c1-20-12-6-7-14-13(8-12)17-15(16)18(14)11-4-2-10(9-19)3-5-11/h2-9H,1H3 | Definition date: | 2021-03-03 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde |
|
 | 4IJ | Name: | 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate | Formula: | C14 H11 Cl N2 O2 | SMILES: | Clc1cc(cnc1)OC(=O)c1cccc2NCCc12 | InChi: | InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2 | Definition date: | 2021-07-08 | Last modified: | 2024-09-27 | Release date: | 2021-09-29 | Identifier: | 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate |
|
 | VHV | Name: | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Formula: | C26 H40 N4 O6 | SMILES: | c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=O | InChi: | InChI=1S/C26H40N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 | Definition date: | 2020-08-13 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
|
 | KZ7 | Name: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C14 H14 Cl N3 O4 S | SMILES: | NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)Cl)O | InChi: | InChI=1S/C14H14ClN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/t9-/m0/s1 | Synonyms: | CHROMOPHORE (CYS-TYR-GLY)3-Cl | Definition date: | 2019-01-25 | Last modified: | 2024-09-27 | Release date: | 2019-06-12 | Identifier: | {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
|
 | Z9J | Name: | 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid | Formula: | C13 H19 N O2 S2 | SMILES: | NCCSCc1cccc(CSCCC(O)=O)c1 | InChi: | InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16) | Synonyms: | 3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid | Definition date: | 2024-01-22 | Last modified: | 2024-09-27 | Release date: | 2024-04-24 | Identifier: | 3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid |
|
 | M66 | Name: | (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide | Formula: | C40 H58 N6 O6 | SMILES: | CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C | InChi: | InChI=1S/C40H58N6O6/c1-8-14-28(34(48)36(50)41-18-9-2)42-35(49)33-31-27(40(31,6)7)22-46(33)37(51)32(26-20-24-15-10-11-16-25(24)21-26)44-38(52)43-29(39(3,4)5)23-45-19-13-12-17-30(45)47/h9-11,15-16,26-29,31-33H,2,8,12-14,17-23H2,1,3-7H3,(H,41,50)(H,42,49)(H2,43,44,52)/t27-,28-,29+,31-,32-,33-/m0/s1 | Definition date: | 2010-01-04 | Last modified: | 2024-09-27 | Identifier: | (1R,2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]ethanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | YCP | Name: | (2S)-piperidine-2-carboxylic acid | Formula: | C6 H11 N O2 | SMILES: | OC(=O)[CH]1CCCCN1 | InChi: | InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 | Definition date: | 2010-01-07 | Last modified: | 2024-09-27 | Identifier: | (2S)-piperidine-2-carboxylic acid |
|
 | UBB | Name: | 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE | Formula: | C9 H13 N2 O7 P | SMILES: | O=C1NC(=O)N(C=C1)C2OC(CC2)COP(=O)(O)O | InChi: | InChI=1S/C9H13N2O7P/c12-7-3-4-11(9(13)10-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H,10,12,13)(H2,14,15,16)/t6-,8+/m0/s1 | Definition date: | 2003-02-13 | Last modified: | 2024-09-27 | Identifier: | [(2S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
|
 | XZA | Name: | diazanecarboxylic acid | Formula: | C H4 N2 O2 | SMILES: | NNC(O)=O | InChi: | InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5) | Definition date: | 2016-06-03 | Last modified: | 2024-09-27 | Release date: | 2017-06-28 | Identifier: | diazanecarboxylic acid |
|
 | ZSL | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name) | Formula: | C16 H23 N5 O13 P2 S | SMILES: | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3SCOC3C2O)C(O)C1O | InChi: | InChI=1S/C16H23N5O13P2S/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(32-15)1-30-35(25,26)34-36(27,28)31-2-7-10(23)12-16(33-7)37-5-29-12/h3-4,6-7,9-12,15-16,22-24H,1-2,5H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16-/m1/s1 | Definition date: | 2023-03-29 | Last modified: | 2024-09-27 | Release date: | 2023-04-05 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | 4IN | Name: | 4-AMINO-L-TRYPTOPHAN | Formula: | C11 H13 N3 O2 | SMILES: | O=C(O)C(N)Cc2c1c(cccc1nc2)N | InChi: | InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1 | Synonyms: | 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID | Definition date: | 2003-04-15 | Last modified: | 2024-09-27 | Identifier: | 4-amino-L-tryptophan |
|