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TTQ
TTQ
Name:6-AMINO-7-HYDROXY-L-TRYPTOPHAN
Formula:C11 H13 N3 O3
SMILES:O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)N
InChi:InChI=1S/C11H13N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,14-15H,3,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:2006-08-21
Last modified:2024-09-27
Identifier:6-amino-7-hydroxy-L-tryptophan
YN3
YN3
Name:~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
Formula:C28 H35 N7 O3
SMILES:CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C
InChi:InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1
Definition date:2023-12-06
Last modified:2024-09-27
Release date:2024-05-29
Identifier:~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
SME
SME
Name:METHIONINE SULFOXIDE
Formula:C5 H11 N O3 S
SMILES:O=C(O)C(N)CCS(=O)C
InChi:InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
Y5T
Y5T
Name:2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
Formula:C13 H10 Cl N3 O3
SMILES:Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
InChi:InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)
Definition date:2023-01-05
Last modified:2024-09-27
Release date:2024-04-17
Identifier:2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
SMF
SMF
Name:4-SULFOMETHYL-L-PHENYLALANINE
Formula:C10 H13 N O5 S
SMILES:O=S(=O)(O)Cc1ccc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C10H13NO5S/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H,14,15,16)/t9-/m0/s1
Definition date:2003-03-18
Last modified:2024-09-27
Identifier:4-(sulfomethyl)-L-phenylalanine
U8S
U8S
Name:3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
Formula:C6 H11 N3 O3
SMILES:NC(CC1=CNC(O)N1)C(=O)O
InChi:InChI=1S/C6H11N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4,6,8-9,12H,1,7H2,(H,10,11)/t4-,6-/m0/s1
Definition date:2022-08-10
Last modified:2024-09-27
Release date:2023-10-18
Identifier:3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
ZQN
ZQN
Name:N-(TERT-BUTYLOXYCARBONYL)-VALINE
Formula:C10 H19 N O4
SMILES:CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O
InChi:InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Synonyms:N-BOC-VALINE
Definition date:2024-01-22
Last modified:2024-09-27
Release date:2024-05-29
Identifier:3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
V0T
V0T
Name:1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
Formula:C12 H17 N O4 S
SMILES:OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2
InChi:InChI=1S/C12H17NO4S/c14-9-10-1-3-12(4-2-10)18(16,17)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2021-06-09
Identifier:1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
T0I
T0I
Name:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
Formula:C12 H13 N3 O4
SMILES:N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
InChi:InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1
Definition date:2011-01-31
Last modified:2024-09-27
Identifier:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
40C
40C
Name:N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:C11 H17 N5 O4
SMILES:O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N
InChi:InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1
Definition date:2010-04-26
Last modified:2024-09-27
Identifier:N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
TTS
TTS
Name:3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE
Formula:C17 H18 N2 O5
SMILES:O=C2C=C(O)/C(=N/CCc1ccc(O)cc1)C=C2CC(C(=O)O)N
InChi:InChI=1S/C17H18N2O5/c18-13(17(23)24)7-11-8-14(16(22)9-15(11)21)19-6-5-10-1-3-12(20)4-2-10/h1-4,8-9,13,20,22H,5-7,18H2,(H,23,24)/b19-14+/t13-/m0/s1
Definition date:2005-09-06
Last modified:2024-09-27
Identifier:3-[(3E)-4-hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]imino}-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
ITG
ITG
Name:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1
Definition date:2022-01-27
Last modified:2024-09-27
Release date:2022-02-09
Identifier:(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
K1N
K1N
Name:(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:C35 H40 Cl N5 O7
SMILES:CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O
InChi:InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:2019-04-16
Last modified:2024-09-27
Release date:2020-05-13
Identifier:(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
VVI
VVI
Name:1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
Formula:C21 H17 Br Cl2 N6 O4
SMILES:COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)C#N
InChi:InChI=1S/C21H17BrCl2N6O4/c1-10(19-13(23)7-26-8-14(19)24)34-16-4-18(27-6-11(16)5-25)29-21(32)30-20-17(33-2)3-12(22)15(9-31)28-20/h3-4,6-8,10,31H,9H2,1-2H3,(H2,27,28,29,30,32)/t10-/m1/s1
Definition date:2023-08-22
Last modified:2024-09-27
Release date:2024-07-31
Identifier:1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
V0W
V0W
Name:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
Formula:C13 H20 N2 O2 S
SMILES:CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2021-06-09
Identifier:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
X9H
X9H
Name:N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
Formula:C23 H20 N6 O
SMILES:C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
InChi:InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
Definition date:2022-11-07
Last modified:2024-09-27
Release date:2023-11-08
Identifier:N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
Y5X
Y5X
Name:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
Formula:C12 H7 Cl F N3 O3
SMILES:O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
Definition date:2023-01-05
Last modified:2024-09-27
Release date:2024-04-17
Identifier:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
WSR
WSR
Name:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
Formula:C25 H41 F O5 S
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O
InChi:InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
Definition date:2022-10-17
Last modified:2024-09-27
Release date:2023-11-01
Identifier:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
TFA
TFA
Name:trifluoroacetic acid
Formula:C2 H F3 O2
SMILES:FC(F)(F)C(=O)O
InChi:InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:trifluoroacetic acid
U8W
U8W
Name:(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
Formula:C6 H15 O11 P S
SMILES:O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:InChI=1S/C6H15O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t3-,4+,5+,6+/m0/s1
Definition date:2021-02-03
Last modified:2024-09-27
Release date:2021-04-14
Identifier:(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
VGX
VGX
Name:4-hydroxy-2-oxobutanoic acid
Formula:C4 H6 O4
SMILES:C(CC(=O)C(O)=O)O
InChi:InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
Definition date:2016-08-03
Last modified:2024-09-27
Release date:2016-09-14
Identifier:4-hydroxy-2-oxobutanoic acid
UMA
UMA
Name:URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
Formula:C23 H36 N4 O20 P2
SMILES:O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid (non-preferred name)
40G
40G
Name:N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:C12 H17 N7 O4
SMILES:O=C(O)CN(C(=O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C
InChi:InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
Definition date:2010-04-26
Last modified:2024-09-27
Identifier:N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
K1R
K1R
Name:(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID
Formula:C7 H15 N3 O5 S2
SMILES:O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N
InChi:InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-17(15)10-16-3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1
Synonyms:N-THIOSULFOXIMIDE
Definition date:2006-03-17
Last modified:2024-09-27
Identifier:(2S)-2-amino-4-[(R)-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}amino)sulfinyl]butanoic acid
SMM
SMM
Name:S-ADENOSYLMETHIONINE METHYL ESTER
Formula:C16 H26 N6 O5 S
SMILES:O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:2001-03-13
Last modified:2024-09-27
Identifier:5'-[(S)-[(3S)-3-amino-4-methoxy-4-oxobutyl](methyl)-lambda~4~-sulfanyl]-5'-deoxyadenosine

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