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T1Y
T1Y
Name:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C12 H15 F N2 O3 S
SMILES:N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C
InChi:InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
XY1
XY1
Name:4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid
Formula:C15 H15 N3 O3
SMILES:O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2
InChi:InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+
Synonyms:4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid
Definition date:2013-03-12
Last modified:2024-09-27
Release date:2014-03-26
Identifier:4-{(E)-[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl}benzoic acid
OLT
OLT
Name:O-METHYL-L-THREONINE
Formula:C5 H11 N O3
SMILES:O=C(O)C(N)C(OC)C
InChi:InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1
Definition date:2005-09-02
Last modified:2024-09-27
Identifier:O-methyl-L-threonine
PTM
PTM
Name:ALPHA-METHYL-O-PHOSPHOTYROSINE
Formula:C10 H14 N O6 P
SMILES:O=P(Oc1ccc(cc1)CC(C(=O)O)(N)C)(O)O
InChi:InChI=1S/C10H14NO6P/c1-10(11,9(12)13)6-7-2-4-8(5-3-7)17-18(14,15)16/h2-5H,6,11H2,1H3,(H,12,13)(H2,14,15,16)/t10-/m0/s1
Definition date:2001-09-19
Last modified:2024-09-27
Identifier:alpha-methyl-O-phosphono-L-tyrosine
S8H
S8H
Name:(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
Formula:C13 H23 N3 O6 S
SMILES:CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
InChi:InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1
Definition date:2020-11-11
Last modified:2024-09-27
Release date:2020-12-02
Identifier:(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
O6C
O6C
Name:1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Formula:C22 H34 Cl N3 O3 S2
SMILES:CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
InChi:InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27)
Definition date:2022-08-30
Last modified:2024-09-27
Release date:2023-04-26
Identifier:1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
XY2
XY2
Name:N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
Formula:C12 H15 N5 O4
SMILES:[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
InChi:InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
Definition date:2005-12-06
Last modified:2024-09-27
Identifier:N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
O6E
O6E
Name:3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H38 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H38N4O6/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/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:2020-02-13
Last modified:2024-09-27
Release date:2020-05-06
Identifier:3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
M4Y
M4Y
Name:parthenolide
Formula:C15 H20 O3
SMILES:C1(=C)C(=O)OC2C3C(C)(CCC=C(C)CCC12)O3
InChi:InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
Synonyms:(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one
Definition date:2019-03-25
Last modified:2024-09-27
Release date:2019-06-26
Identifier:(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
UNH
UNH
Name:({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
Formula:C35 H54 N6 O8
SMILES:O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC
InChi:InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1
Definition date:2005-07-27
Last modified:2024-09-27
Identifier:N-[(1S)-1-{[(2-{[(1S)-2-amino-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-N~2~-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-L-leucinamide
YBH
YBH
Name:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
Formula:C29 H28 N4 O6 S
SMILES:O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
Definition date:2004-01-09
Last modified:2024-09-27
Identifier:(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
KY4
KY4
Name:{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:C14 H13 F2 N3 O4 S
SMILES:NC(CS)C1=N/C(C(N1CC(O)=O)=O)=Cc2c(F)c(F)c(cc2)O
InChi:InChI=1S/C14H13F2N3O4S/c15-11-6(1-2-9(20)12(11)16)3-8-14(23)19(4-10(21)22)13(18-8)7(17)5-24/h1-3,7,20,24H,4-5,17H2,(H,21,22)/b8-3-/t7-/m0/s1
Synonyms:CHROMOPHORE (CYS-TYR-GLY)-2,3-F
Definition date:2019-01-23
Last modified:2024-09-27
Release date:2019-06-12
Identifier:{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
X60
X60
Name:2-ethyl-L-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-/m0/s1
Definition date:2023-06-02
Last modified:2024-09-27
Release date:2023-08-16
Identifier:2-ethyl-L-norvaline
OLX
OLX
Name:[(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid
Formula:C12 H13 N O4
SMILES:O=C(O)CN1c2ccc(cc2C(O)C1=O)CC
InChi:InChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:2023-08-17
Last modified:2024-09-27
Release date:2023-11-08
Identifier:[(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid
XY5
XY5
Name:2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
Formula:C16 H16 N4 O2
SMILES:Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1
InChi:InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19-
Definition date:2018-11-27
Last modified:2024-09-27
Release date:2019-02-06
Identifier:2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanoic acid
O6H
O6H
Name:2,4,6-trimethyl-L-phenylalanine
Formula:C12 H17 N O2
SMILES:Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1
InChi:InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
Synonyms:(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
Definition date:2020-02-13
Last modified:2024-09-27
Release date:2021-01-27
Identifier:(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanoic acid
KJ0
KJ0
Name:N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
Formula:C30 H40 N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
Definition date:2022-09-22
Last modified:2024-09-27
Release date:2023-09-20
Identifier:~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
YBJ
YBJ
Name:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
Formula:C7 H15 N O3
SMILES:CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
Synonyms:L-actinosamine
Definition date:2021-02-16
Last modified:2024-09-27
Release date:2022-12-07
Identifier:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
4HH
4HH
Name:4'-phosphopanthetheine-serine
Formula:C14 H28 N3 O9 P S
SMILES:O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C
InChi:InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1
Synonyms:O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine
Definition date:2015-09-08
Last modified:2024-09-27
Release date:2015-09-23
Identifier:O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine
NR6
NR6
Name:2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:C18 H22 Cl2 N2 O3
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
InChi:InChI=1S/C18H22Cl2N2O3/c19-11-16(23)21-12-13-5-9-22(10-6-13)17(24)18(7-8-18)25-15-3-1-14(20)2-4-15/h1-4,13H,5-12H2,(H,21,23)
Definition date:2022-08-17
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
KY7
KY7
Name:{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:C14 H14 N4 O6 S
SMILES:NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)[N+](=O)[O-]
InChi:InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1
Synonyms:CHROMOPHORE (CYS-TYR-GLY)-3-NO2
Definition date:2019-01-23
Last modified:2024-09-27
Release date:2019-06-12
Identifier:{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
ZRA
ZRA
Name:BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE
Formula:C18 H28 F N5 O4
SMILES:FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
InChi:InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
Synonyms:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
UA9
UA9
Name:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
Formula:C40 H56 N4 O7
SMILES:COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C
InChi:InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1
Definition date:2023-01-31
Last modified:2024-09-27
Release date:2024-02-21
Identifier:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
OM0
OM0
Name:(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Formula:C7 H11 Br O5
SMILES:OC1C(CO)=C(Br)C(O)C(O)C1O
InChi:InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
Synonyms:C5a-bromo-valienide
Definition date:2022-05-12
Last modified:2024-09-27
Release date:2023-04-05
Identifier:(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
YOP
YOP
Name:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
Formula:C8 H12 N2 O2
SMILES:O=C1NC=CC=C1CC(N)CO
InChi:InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
Definition date:2021-03-17
Last modified:2024-09-27
Release date:2021-08-25
Identifier:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one

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