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5VW
5VW
Name:[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
Formula:C11 H20 N4 O7 S
SMILES:O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2
InChi:InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1
Synonyms:FPI-1465, bound form
Definition date:2015-12-14
Last modified:2024-09-27
Release date:2016-01-20
Identifier:[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
IUB
IUB
Name:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-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-/m0/s1
Definition date:2022-01-28
Last modified:2024-09-27
Release date:2022-03-02
Identifier:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
IVA
IVA
Name:ISOVALERIC ACID
Formula:C5 H10 O2
SMILES:O=C(O)CC(C)C
InChi:InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-methylbutanoic acid
5X
5X
Name:5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
Formula:C19 H18 N2 O3 S3
SMILES:O=S(=O)(NN1C(=O)C(SC1=S)CC(=Cc2ccccc2)C)c3ccccc3
InChi:InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1
Definition date:2005-09-22
Last modified:2024-09-27
Identifier:N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide
IVF
IVF
Name:N-(iodoacetyl)-L-valyl-L-phenylalaninamide
Formula:C16 H22 I N3 O3
SMILES:ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
InChi:InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
Synonyms:iodoacetyl-valyl-phenylalanyl-amide
Definition date:2012-05-07
Last modified:2024-09-27
Identifier:N-(iodoacetyl)-L-valyl-L-phenylalaninamide
5X4
5X4
Name:~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Formula:C25 H27 F3 N4 O2
SMILES:CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
InChi:InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1
Definition date:2015-12-17
Last modified:2024-09-27
Release date:2016-07-27
Identifier:~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
5XH
5XH
Name:~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Formula:C27 H34 N6 O2
SMILES:CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
InChi:InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1
Definition date:2015-12-21
Last modified:2024-09-27
Release date:2016-07-27
Identifier:~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
IWW
IWW
Name:[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:C14 H12 B2 Cl2 O4
SMILES:c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
Definition date:2016-12-07
Last modified:2024-09-27
Release date:2017-09-27
Identifier:[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
5YZ
5YZ
Name:6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide
Formula:C26 H30 N8 O2
SMILES:Cc1cc(CN2CCN(CC2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC#C)ccc1O
InChi:InChI=1S/C26H30N8O2/c1-3-8-27-25(36)21-15-23(29-24-14-20(31-32-24)19-5-6-19)30-26(28-21)34-11-9-33(10-12-34)16-18-4-7-22(35)17(2)13-18/h1,4,7,13-15,19,35H,5-6,8-12,16H2,2H3,(H,27,36)(H2,28,29,30,31,32)
Definition date:2021-08-31
Last modified:2024-09-27
Release date:2022-06-08
Identifier:6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide
5Z8
5Z8
Name:4-chloro-7-nitrobenzofurazan
Formula:C6 H2 Cl N3 O3
SMILES:[O-][N+](=O)c1ccc(Cl)c2nonc12
InChi:InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
Synonyms:4-chloranyl-7-nitro-2,1,3-benzoxadiazole
Definition date:2021-07-20
Last modified:2024-09-27
Release date:2021-08-18
Identifier:4-chloranyl-7-nitro-2,1,3-benzoxadiazole
5ZA
5ZA
Name:(5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4H-IMIDAZOL-4-ONE
Formula:C17 H19 N5 O4
SMILES:O=C1N(C(=N/C1=Cc3c2c(cccc2nc3)N)C(N)C(O)C)CC(=O)O
InChi:InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
Definition date:2003-04-22
Last modified:2024-09-27
Identifier:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
5ZB
5ZB
Name:(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
Formula:C27 H26 N4 O2
SMILES:CC(=O)N(c1ccc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1ccccc1
InChi:InChI=1S/C27H26N4O2/c1-20(22-9-4-3-5-10-22)29-27(33)26(23-11-8-16-28-19-23)31(21(2)32)25-14-12-24(13-15-25)30-17-6-7-18-30/h3-20,26H,1-2H3,(H,29,33)/t20-,26+/m0/s1
Definition date:2021-07-29
Last modified:2024-09-27
Release date:2021-08-11
Identifier:(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
5ZF
5ZF
Name:N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
Formula:C29 H26 Cl N3 O2
SMILES:CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1
Definition date:2021-07-29
Last modified:2024-09-27
Release date:2021-09-08
Identifier:N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
IY8
IY8
Name:methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
Formula:C19 H35 O6 P
SMILES:COC(=O)[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(C)=O
InChi:InChI=1S/C19H35O6P/c1-5-6-7-8-9-10-11-12-13-17(14-15-26(22,23)25-4)18(16(2)20)19(21)24-3/h5-6,17-18H,7-15H2,1-4H3,(H,22,23)/b6-5+/t17-,18+/m1/s1
Definition date:2022-04-20
Last modified:2024-09-27
Release date:2022-09-28
Identifier:methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinic acid
602
602
Name:[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:C11 H19 N5 O7 S
SMILES:O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
InChi:InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1
Definition date:2015-12-14
Last modified:2024-09-27
Release date:2016-01-20
Identifier:[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
IYR
IYR
Name:3-IODO-TYROSINE
Formula:C9 H10 I N O3
SMILES:Ic1cc(ccc1O)CC(C(=O)O)N
InChi:InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-iodo-L-tyrosine
60F
60F
Name:(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
Formula:C12 H13 N O4 S
SMILES:N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1
Definition date:2016-01-07
Last modified:2024-09-27
Release date:2016-05-18
Identifier:(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
60H
60H
Name:(2~{S})-2-(diphenylmethyl)pyrrolidine
Formula:C17 H19 N
SMILES:C1CN[CH](C1)C(c2ccccc2)c3ccccc3
InChi:InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1
Definition date:2016-01-08
Last modified:2024-09-27
Release date:2016-01-27
Identifier:(2~{S})-2-(diphenylmethyl)pyrrolidine
616
616
Name:N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Formula:C19 H33 N3 O4 S
SMILES:O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
InChi:InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
Definition date:2001-01-10
Last modified:2024-09-27
Identifier:N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide
IZO
IZO
Name:(2S)-2-AMINOHEX-5-YNOIC ACID
Formula:C6 H9 N O2
SMILES:O=C(O)C(N)CCC#C
InChi:InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:2010-08-09
Last modified:2024-09-27
Identifier:(2S)-2-aminohex-5-ynoic acid
IZS
IZS
Name:ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
Formula:C13 H21 N3 O2
SMILES:CCOC(=O)CN(C)c1nc(CC)cc(CC)n1
InChi:InChI=1S/C13H21N3O2/c1-5-10-8-11(6-2)15-13(14-10)16(4)9-12(17)18-7-3/h8H,5-7,9H2,1-4H3
Definition date:2023-08-04
Last modified:2024-09-27
Release date:2023-10-25
Identifier:ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
J00
J00
Name:2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
Formula:C10 H9 B O4
SMILES:OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1
Synonyms:(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
Definition date:2021-03-08
Last modified:2024-09-27
Release date:2021-08-04
Identifier:2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
J02
J02
Name:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
Formula:C14 H17 N5 O6 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
Definition date:2019-01-08
Last modified:2024-09-27
Release date:2020-04-08
Identifier:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
J05
J05
Name:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
Formula:C14 H17 Br N4 O4 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)
Definition date:2019-01-08
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
61T
61T
Name:[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Formula:C19 H20 F3 N5 O5 S2
SMILES:N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O
InChi:InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
Synonyms:MLN7243
Definition date:2016-01-14
Last modified:2024-09-27
Release date:2017-06-14
Identifier:[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

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數據於2025-07-09公開中

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