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A1IZA

A1IZA
Name:	(S)-Flurbiprofenoyl-CoA
Formula:	C36 H47 F N7 O17 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5
InChi:	InChI=1S/C36H47FN7O17P3S/c1-20(22-9-10-23(24(37)15-22)21-7-5-4-6-8-21)35(49)65-14-13-39-26(45)11-12-40-33(48)30(47)36(2,3)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-43-27-31(38)41-18-42-32(27)44/h4-10,15,18-20,25,28-30,34,46-47H,11-14,16-17H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t20-,25+,28+,29+,30-,34+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(3-fluoranyl-4-phenyl-phenyl)propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(3-fluoranyl-4-phenyl-phenyl)propanethioate

A1IZB

A1IZB
Name:	(S)-2-methyldecanoyl-CoA
Formula:	C32 H56 N7 O17 P3 S
SMILES:	CCCCCCCC[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C32H56N7O17P3S/c1-5-6-7-8-9-10-11-20(2)31(44)60-15-14-34-22(40)12-13-35-29(43)26(42)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-25(55-57(45,46)47)24(41)30(54-21)39-19-38-23-27(33)36-18-37-28(23)39/h18-21,24-26,30,41-42H,5-17H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,21-,24+,25+,26-,30+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-methyldecanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-methyldecanethioate

A1IZD

A1IZD
Name:	(S)-ketoprofenoyl-CoA
Formula:	C37 H48 N7 O18 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(c4)C(=O)c5ccccc5
InChi:	InChI=1S/C37H48N7O18P3S/c1-21(23-10-7-11-24(16-23)28(46)22-8-5-4-6-9-22)36(50)66-15-14-39-26(45)12-13-40-34(49)31(48)37(2,3)18-59-65(56,57)62-64(54,55)58-17-25-30(61-63(51,52)53)29(47)35(60-25)44-20-43-27-32(38)41-19-42-33(27)44/h4-11,16,19-21,25,29-31,35,47-48H,12-15,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t21-,25-,29+,30+,31-,35+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate

A1I1O

A1I1O
Name:	Naproxenoyl-CoA
Formula:	C35 H48 N7 O18 P3 S
SMILES:	COc1ccc2ccc(cc2c1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45
InChi:	InChI=1S/C35H48N7O18P3S/c1-19(21-6-5-20-7-8-23(55-4)14-22(20)13-21)34(47)64-12-11-37-25(43)9-10-38-32(46)29(45)35(2,3)16-57-63(53,54)60-62(51,52)56-15-24-28(59-61(48,49)50)27(44)33(58-24)42-18-41-26-30(36)39-17-40-31(26)42/h5-8,13-14,17-19,24,27-29,33,44-45H,9-12,15-16H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t19-,24+,27+,28+,29+,33+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate
Definition date:	2025-02-10
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate

A1BAY

A1BAY
Name:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m1/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BAZ

A1BAZ
Name:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BAE

A1BAE
Name:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H15 N5 O
SMILES:	OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A5A

A1A5A
Name:	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H16 N4 O
SMILES:	OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m1/s1
Definition date:	2024-09-09
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A5E

A1A5E
Name:	(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
Formula:	C14 H16 N2 O4
SMILES:	O=C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1
InChi:	InChI=1S/C14H16N2O4/c1-8(14(19)20)7-15-13(18)10-2-4-11-9(6-10)3-5-12(17)16-11/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t8-/m0/s1
Definition date:	2024-09-09
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid

A1A5X

A1A5X
Name:	4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid
Formula:	C14 H13 F N4 O2 S2
SMILES:	CC(C)n1nnnc1SCc1c2c(F)cccc2sc1C(=O)O
InChi:	InChI=1S/C14H13FN4O2S2/c1-7(2)19-14(16-17-18-19)22-6-8-11-9(15)4-3-5-10(11)23-12(8)13(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)
Definition date:	2024-09-10
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid

A1A6Y

A1A6Y
Name:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol
Formula:	C12 H13 N5 O S
SMILES:	OCC(Nc1ncnc2[NH]ccc12)Cc1cncs1
InChi:	InChI=1S/C12H13N5OS/c18-5-8(3-9-4-13-7-19-9)17-12-10-1-2-14-11(10)15-6-16-12/h1-2,4,6-8,18H,3,5H2,(H2,14,15,16,17)/t8-/m0/s1
Definition date:	2024-09-16
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-5-yl)propan-1-ol

A1A88

A1A88
Name:	(2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C17 H17 N5 O
SMILES:	OCC(Cc1c[NH]c2ccccc21)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m0/s1
Definition date:	2024-09-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A8Z

A1A8Z
Name:	(2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H15 F N4 O
SMILES:	Fc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C15H15FN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m1/s1
Definition date:	2024-09-21
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9F

A1A9F
Name:	(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C13 H16 N6 O
SMILES:	Cn1cc(CC(Nc2ncnc3[NH]ccc32)CO)cn1
InChi:	InChI=1S/C13H16N6O/c1-19-6-9(5-17-19)4-10(7-20)18-13-11-2-3-14-12(11)15-8-16-13/h2-3,5-6,8,10,20H,4,7H2,1H3,(H2,14,15,16,18)/t10-/m0/s1
Definition date:	2024-09-23
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9Q

A1A9Q
Name:	(2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C11 H17 N5 O
SMILES:	CN(C)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C11H17N5O/c1-16(2)5-8(6-17)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,17H,5-6H2,1-2H3,(H2,12,13,14,15)/t8-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9R

A1A9R
Name:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol
Formula:	C12 H13 N5 O S
SMILES:	OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1
InChi:	InChI=1S/C12H13N5OS/c18-6-8(5-10-13-3-4-19-10)17-12-9-1-2-14-11(9)15-7-16-12/h1-4,7-8,18H,5-6H2,(H2,14,15,16,17)/t8-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol

A1A9U

A1A9U
Name:	(2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
SMILES:	Cc1cccc(c1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C16H18N4O/c1-11-3-2-4-12(7-11)8-13(9-21)20-16-14-5-6-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9V

A1A9V
Name:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H21 N5 O
SMILES:	OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1
InChi:	InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9Y

A1A9Y
Name:	(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
SMILES:	Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9Z

A1A9Z
Name:	(2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
SMILES:	Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

DISEP

DISEP
Name:	DIPHOSPHOSERINE
Formula:	C3 H9 N O9 P2
SMILES:	N[CH](CO[P](O)(=O)O[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C3H9NO9P2/c4-2(3(5)6)1-12-15(10,11)13-14(7,8)9/h2H,1,4H2,(H,5,6)(H,10,11)(H2,7,8,9)/t2-/m0/s1
Synonyms:	2-azanyl-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-propanoic acid
Definition date:	2024-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-azanyl-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-propanoic acid

A1BCB

A1BCB
Name:	ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
Formula:	C13 H15 N O4
SMILES:	O=C(OCC)C(C)N1c2ccccc2OCC1=O
InChi:	InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
Definition date:	2024-10-03
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate

A1BDE

A1BDE
Name:	N~6~-L-seryl-L-lysine
Formula:	C9 H19 N3 O4
SMILES:	O=C(NCCCCC(N)C(=O)O)C(N)CO
InChi:	InChI=1S/C9H19N3O4/c10-6(9(15)16)3-1-2-4-12-8(14)7(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1
Definition date:	2024-10-15
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	N~6~-L-seryl-L-lysine

A1B7A

A1B7A
Name:	(1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-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:	C30 H37 F3 I N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(I)ccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37F3IN5O5S/c1-28(2,3)22(38-27(44)30(31,32)33)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(34)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15+,17-,19+,20+,21+,22-/m1/s1
Synonyms:	TKB-280-5I
Definition date:	2025-03-28
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	(1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-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

A1B7B

A1B7B
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H37 Br F3 N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(Br)ccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37BrF3N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22-/m0/s1
Synonyms:	TKB-276-5Br
Definition date:	2025-03-28
Last modified:	2025-05-30
Release date:	2025-06-04
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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