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Q0I
Q0I
Name:(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C22 H19 Cl N2 O3
SMILES:CCC(=O)N(c1cncc2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21
InChi:InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1
Definition date:2023-08-18
Last modified:2024-09-27
Release date:2023-11-08
Identifier:(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
6J9
6J9
Name:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:C10 H13 N5
SMILES:c2(c1c(ncc1)ncn2)N3CCNCC3
InChi:InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)
Definition date:2016-04-14
Last modified:2024-09-27
Release date:2016-07-20
Identifier:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
Q1B
Q1B
Name:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Formula:C9 H6 F3 N O2
SMILES:FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
Definition date:2020-05-05
Last modified:2024-09-27
Release date:2021-05-12
Identifier:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Q1N
Q1N
Name:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Formula:C20 H27 N7 O5 S
SMILES:Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
Definition date:2020-05-05
Last modified:2024-09-27
Release date:2021-05-12
Identifier:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
6KF
6KF
Name:(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
Formula:C39 H44 N6 O5
SMILES:N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-]
InChi:InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1
Definition date:2016-04-22
Last modified:2024-09-27
Release date:2016-08-03
Identifier:(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
6KG
6KG
Name:Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
Formula:C37 H54 N6 O5
SMILES:c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-]
InChi:InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1
Definition date:2016-04-22
Last modified:2024-09-27
Release date:2016-08-03
Identifier:Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
6KM
6KM
Name:S-propanoyl-L-cysteine
Formula:C6 H11 N O3 S
SMILES:NC(CSC(CC)=O)C(=O)O
InChi:InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
Definition date:2016-04-22
Last modified:2024-09-27
Release date:2017-03-01
Identifier:S-propanoyl-L-cysteine
Q2A
Q2A
Name:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:C25 H24 F I N6 O4 S2
SMILES:C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
InChi:InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
Definition date:2019-09-10
Last modified:2024-09-27
Release date:2020-02-19
Identifier:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
6KZ
6KZ
Name:N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
Formula:C23 H33 N5 O5
SMILES:O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C
InChi:InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1
Definition date:2013-12-06
Last modified:2024-09-27
Release date:2014-02-26
Identifier:N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
Q2E
Q2E
Name:(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
Formula:C12 H14 N2 O2 S
SMILES:CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O
InChi:InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1
Definition date:2020-05-07
Last modified:2024-09-27
Release date:2021-05-19
Identifier:(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanoic acid
6L3
6L3
Name:methyl 2,4,6-trimethylbenzoate
Formula:C11 H14 O2
SMILES:Cc1c(c(cc(c1)C)C)C(=O)OC
InChi:InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
Definition date:2016-04-26
Last modified:2024-09-27
Release date:2016-05-04
Identifier:methyl 2,4,6-trimethylbenzoate
6L4
6L4
Name:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Formula:C17 H15 Cl N6 O2
SMILES:Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
InChi:InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)
Synonyms:N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
Definition date:2016-04-26
Last modified:2024-09-27
Release date:2017-02-15
Identifier:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
6L5
6L5
Name:(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
Formula:C20 H28 N8 O8
SMILES:n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O
InChi:InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1
Definition date:2016-04-27
Last modified:2024-09-27
Release date:2016-05-11
Identifier:(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
Q2J
Q2J
Name:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
Formula:C22 H21 I N6 O4 S2
SMILES:C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I
InChi:InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)
Definition date:2019-09-10
Last modified:2024-09-27
Release date:2020-02-19
Identifier:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
6L8
6L8
Name:(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
Formula:C17 H12 F6 N6 O
SMILES:c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1
Definition date:2016-04-28
Last modified:2024-09-27
Release date:2016-06-29
Identifier:(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
Q2K
Q2K
Name:2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid
Formula:C9 H11 N3 O4 S
SMILES:CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O
InChi:InChI=1S/C9H11N3O4S/c1-17-3-2-5(10)7-11-8(15)9(16)12(7)4-6(13)14/h10H,2-4H2,1H3,(H,13,14)/b10-5-
Synonyms:CHROMOPHORE (MET-TYR-GLY)
Definition date:2022-10-11
Last modified:2024-09-27
Release date:2023-02-15
Identifier:2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid
6L9
6L9
Name:[(2S)-2,3-diamino-3-oxopropyl]propanedioic acid
Formula:C6 H10 N2 O5
SMILES:OC(C(C(=O)O)CC(C(=O)N)N)=O
InChi:InChI=1S/C6H10N2O5/c7-3(4(8)9)1-2(5(10)11)6(12)13/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
Definition date:2016-04-28
Last modified:2024-09-27
Release date:2017-05-10
Identifier:[(2S)-2,3-diamino-3-oxopropyl]propanedioic acid
Q2X
Q2X
Name:4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
Formula:C21 H17 Cl N2 O2
SMILES:Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc3
InChi:InChI=1S/C21H17ClN2O2/c22-19-12-11-16(20(25)23-14-15-7-3-1-4-8-15)13-18(19)21(26)24-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,25)(H,24,26)
Definition date:2022-10-12
Last modified:2024-09-27
Release date:2022-12-28
Identifier:4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
Q2Y
Q2Y
Name:4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
Formula:C27 H25 N5 O5 S
SMILES:O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1
Definition date:2004-01-09
Last modified:2024-09-27
Identifier:(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid
6LN
6LN
Name:ethane-1,2-dithiol
Formula:C2 H6 S2
SMILES:C(S)CS
InChi:InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
Definition date:2016-05-02
Last modified:2024-09-27
Release date:2016-08-10
Identifier:ethane-1,2-dithiol
Q33
Q33
Name:4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
Formula:C21 H16 Cl2 N2 O2
SMILES:Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3
InChi:InChI=1S/C21H16Cl2N2O2/c22-18-12-15(20(26)24-13-14-7-3-1-4-8-14)11-17(19(18)23)21(27)25-16-9-5-2-6-10-16/h1-12H,13H2,(H,24,26)(H,25,27)
Definition date:2022-10-12
Last modified:2024-09-27
Release date:2022-12-28
Identifier:4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
8ZI
8ZI
Name:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H47 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C28H47N5O6/c1-26(2,3)12-17(34)32-21(27(4,5)6)25(39)33-13-15-18(28(15,7)8)19(33)24(38)31-16(20(35)22(29)36)11-14-9-10-30-23(14)37/h14-16,18-21,35H,9-13H2,1-8H3,(H2,29,36)(H,30,37)(H,31,38)(H,32,34)/t14-,15-,16-,18-,19-,20+,21+/m0/s1
Definition date:2021-10-04
Last modified:2024-09-27
Release date:2022-10-05
Identifier:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
8ZO
8ZO
Name:prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
Formula:C12 H12 O4 S
SMILES:C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12
InChi:InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1
Definition date:2017-11-13
Last modified:2024-09-27
Release date:2020-08-19
Identifier:prop-2-enyl (3~{R})-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate
Q3P
Q3P
Name:N~6~-glycyl-L-lysine
Formula:C8 H17 N3 O3
SMILES:C(CN)(NCCCCC(N)C(O)=O)=O
InChi:InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
Definition date:2019-09-16
Last modified:2024-09-27
Release date:2019-10-23
Identifier:N~6~-glycyl-L-lysine
Q3S
Q3S
Name:(2R,3S)-2,3-diaminobutanoic acid
Formula:C4 H10 N2 O2
SMILES:NC(C(O)=O)C(C)N
InChi:InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m0/s1
Definition date:2019-09-16
Last modified:2024-09-27
Release date:2019-11-27
Identifier:(2R,3S)-2,3-diaminobutanoic acid

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數據於2024-10-09公開中

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