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2DR
2DR
Name:2-deoxy-beta-D-erythro-pentofuranose
Formula:C5 H10 O4
SMILES:OCC1OC(O)CC1O
InChi:InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1
Synonyms:2-deoxy-beta-D-ribofuranose
Definition date:2009-07-20
Last modified:2024-09-27
Identifier:2-deoxy-beta-D-erythro-pentofuranose
3Y0
3Y0
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:C28 H49 N5 O13 P2 S
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O
InChi:InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1
Definition date:2014-12-09
Last modified:2024-09-27
Release date:2016-01-13
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
3Y2
3Y2
Name:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:C16 H21 Cl N4 O2
SMILES:O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:2014-12-09
Last modified:2024-09-27
Release date:2015-09-09
Identifier:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
2EI
2EI
Name:2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
Formula:C32 H33 N5 O3
SMILES:CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
InChi:InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1
Definition date:2023-07-11
Last modified:2024-09-27
Release date:2024-06-05
Identifier:2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
3YM
3YM
Name:3-methoxy-L-tyrosine
Formula:C10 H13 N O4
SMILES:O=C(O)C(N)Cc1cc(OC)c(O)cc1
InChi:InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
Definition date:2012-10-29
Last modified:2024-09-27
Release date:2013-10-30
Identifier:3-methoxy-L-tyrosine
2EV
2EV
Name:(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
Formula:C18 H23 Cl N4 O5 S
SMILES:O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3
InChi:InChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1
Definition date:2013-10-01
Last modified:2024-09-27
Release date:2014-08-20
Identifier:(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
2EW
2EW
Name:(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
Formula:C18 H24 N4 O5 S
SMILES:O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2)C3
InChi:InChI=1S/C18H24N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-6,15-16,19H,7-13H2,(H,20,23)/b19-6+/t15-,16-/m1/s1
Definition date:2013-10-01
Last modified:2024-09-27
Release date:2014-09-10
Identifier:(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
2F3
2F3
Name:1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
Formula:C25 H17 Cl F N3 O3
SMILES:O=C5NC=CC=C5c2c1cc(c(F)cc1n(c2C(=O)O)Cc3cc4ccccc4nc3Cl)C
InChi:InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
Definition date:2013-10-07
Last modified:2024-09-27
Release date:2013-12-11
Identifier:1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
2FG
2FG
Name:2-deoxy-2-fluoro-beta-D-galactopyranose
Formula:C6 H11 F O5
SMILES:FC1C(O)C(O)C(OC1O)CO
InChi:InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE
Definition date:2001-10-02
Last modified:2024-09-27
Identifier:2-deoxy-2-fluoro-beta-D-galactopyranose
3ZH
3ZH
Name:11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
Formula:C31 H51 N3 O4
SMILES:O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCCCCCCCc2ccccc2
InChi:InChI=1S/C31H51N3O4/c32-29(31(37)38)24-28-25-33(22-16-9-5-2-1-3-8-15-21-30(35)36)26-34(28)23-17-10-6-4-7-12-18-27-19-13-11-14-20-27/h11,13-14,19-20,25,29H,1-10,12,15-18,21-24,26,32H2,(H,35,36)(H,37,38)/t29-/m0/s1
Definition date:2014-12-12
Last modified:2024-09-27
Release date:2015-07-29
Identifier:11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
3ZL
3ZL
Name:N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
Formula:C11 H19 N3 O3
SMILES:O=C(O)C(N)CCCCN/C=CC(=O)C(=C)/N
InChi:InChI=1S/C11H19N3O3/c1-8(12)10(15)5-7-14-6-3-2-4-9(13)11(16)17/h5,7,9,14H,1-4,6,12-13H2,(H,16,17)/b7-5-/t9-/m0/s1
Definition date:2014-12-15
Last modified:2024-09-27
Release date:2015-01-14
Identifier:N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
2FP
2FP
Name:1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
Formula:C6 H14 O12 P2
SMILES:O=P(OCC(O)C(O)C(O)C(=O)COP(=O)(O)O)(O)O
InChi:InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:1,6-di-O-phosphono-D-sorbose
3ZQ
3ZQ
Name:(1S,2S)-cyclohexane-1,2-diol
Formula:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
Definition date:2014-12-18
Last modified:2024-09-27
Release date:2015-07-15
Identifier:(1S,2S)-cyclohexane-1,2-diol
3ZR
3ZR
Name:diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
Formula:C28 H39 Cl N3 O8 P
SMILES:O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC
InChi:InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1
Definition date:2014-12-18
Last modified:2024-09-27
Release date:2015-03-25
Identifier:diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
2FU
2FU
Name:BUT-2-ENEDIAL
Formula:C4 H4 O2
SMILES:O=CC=CC=O
InChi:InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2E)-but-2-enedial
40A
40A
Name:N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
Formula:C12 H17 N7 O3
SMILES:O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC(N)C
InChi:InChI=1S/C12H17N7O3/c1-7(13)2-18(4-9(21)22)8(20)3-19-6-17-10-11(14)15-5-16-12(10)19/h5-7H,2-4,13H2,1H3,(H,21,22)(H2,14,15,16)/t7-/m0/s1
Definition date:2010-04-26
Last modified:2024-09-27
Identifier:N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
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
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
2GH
2GH
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
Formula:C14 H29 N2 O7 P
SMILES:O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C)(O)O
InChi:InChI=1S/C14H29N2O7P/c1-4-5-6-8-15-11(17)7-9-16-13(19)12(18)14(2,3)10-23-24(20,21)22/h12,18H,4-10H2,1-3H3,(H,15,17)(H,16,19)(H2,20,21,22)/t12-/m0/s1
Definition date:2013-10-16
Last modified:2024-09-27
Release date:2014-09-03
Identifier:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
40I
40I
Name:N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
Formula:C24 H36 N4 O6
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:InChI=1S/C24H36N4O6/c1-14(2)11-18(22(31)26-17(13-29)12-16-7-5-9-25-21(16)30)27-24(33)20(15(3)4)28-23(32)19-8-6-10-34-19/h6,8,10,13-18,20H,5,7,9,11-12H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)(H,28,32)/t16-,17-,18-,20-/m0/s1
Definition date:2022-02-01
Last modified:2024-09-27
Release date:2022-12-28
Identifier:~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
2GI
2GI
Name:1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:C23 H27 N9 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
InChi:InChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1
Definition date:2021-06-15
Last modified:2024-09-27
Release date:2022-07-20
Identifier:1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
2GK
2GK
Name:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
Formula:C11 H9 B O4 S
SMILES:O=C(O)C=Cc1c2ccccc2sc1B(O)O
InChi:InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
Definition date:2014-02-21
Last modified:2024-09-27
Release date:2014-06-18
Identifier:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
40M
40M
Name:N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Formula:C26 H24 Cl2 N4 O3
SMILES:O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
InChi:InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)
Synonyms:BLU9931 bound form
Definition date:2015-01-05
Last modified:2024-09-27
Release date:2015-04-01
Identifier:N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
40O
40O
Name:(1R,2R)-cyclohexane-1,2-diol
Formula:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
Definition date:2015-01-06
Last modified:2024-09-27
Release date:2015-07-15
Identifier:(1R,2R)-cyclohexane-1,2-diol
40T
40T
Name:N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:C12 H18 N4 O5
SMILES:O=C(N(CC(=O)O)CC(N)C)CN1C=C(C(=O)NC1=O)C
InChi:InChI=1S/C12H18N4O5/c1-7-3-16(12(21)14-11(7)20)5-9(17)15(4-8(2)13)6-10(18)19/h3,8H,4-6,13H2,1-2H3,(H,18,19)(H,14,20,21)/t8-/m0/s1
Definition date:2010-04-26
Last modified:2024-09-27
Identifier:N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

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数据于2025-10-15公开中

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