Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
A1AYA
A1AYA
表記:[2-(4-methylpiperazin-1-yl)phenyl]methanol
組成式:C12 H18 N2 O
SMILES:CN1CCN(CC1)c1ccccc1CO
InChi:InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,15H,6-10H2,1H3
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:[2-(4-methylpiperazin-1-yl)phenyl]methanol
A1AYB
A1AYB
表記:N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine
組成式:C13 H14 N2 O
SMILES:CNCc1ccc(cc1)Oc1ccccn1
InChi:InChI=1S/C13H14N2O/c1-14-10-11-5-7-12(8-6-11)16-13-4-2-3-9-15-13/h2-9,14H,10H2,1H3
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine
A1AYF
A1AYF
表記:(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
組成式:C8 H9 N O2
SMILES:O=C1NC(=O)C2CC=CCC12
InChi:InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
A1AYQ
A1AYQ
表記:(4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine
組成式:C8 H8 Cl N3
SMILES:Clc1cccc2nnc(CC)n12
InChi:InChI=1S/C8H8ClN3/c1-2-7-10-11-8-5-3-4-6(9)12(7)8/h3-5H,2H2,1H3
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine
A1AYR
A1AYR
表記:3-(3-bromothiophen-2-yl)-1H-pyrazole
組成式:C7 H5 Br N2 S
SMILES:Brc1ccsc1c1n[NH]cc1
InChi:InChI=1S/C7H5BrN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10)
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:3-(3-bromothiophen-2-yl)-1H-pyrazole
A1AYU
A1AYU
表記:2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
組成式:C10 H7 F3 N2 O
SMILES:FC(F)(F)C1=CC(=O)N(N1)c1ccccc1
InChi:InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
A1AYY
A1AYY
表記:[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol
組成式:C10 H14 N2 O
SMILES:OCc1cccc(n1)N1CCCC1
InChi:InChI=1S/C10H14N2O/c13-8-9-4-3-5-10(11-9)12-6-1-2-7-12/h3-5,13H,1-2,6-8H2
定義日:2024-07-11
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol
A1B0W
A1B0W
表記:N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
組成式:C22 H27 N3 O2 S
SMILES:O=C(NCCCN1CCCCCC1)c1cc2C(=O)N(C)c3ccccc3c2s1
InChi:InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
定義日:2025-03-18
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
A1BUB
A1BUB
表記:2-hydroxy-4-methylbenzoic acid
組成式:C8 H8 O3
SMILES:OC(=O)c1ccc(C)cc1O
InChi:InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
別名:4-methyl salicylic acid
定義日:2025-01-22
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:2-hydroxy-4-methylbenzoic acid
A1BWS
A1BWS
表記:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
組成式:C10 H18 N2 O5
SMILES:O=C(O)CC(O)C(=O)NC(CC(C)C)C(N)=O
InChi:InChI=1S/C10H18N2O5/c1-5(2)3-6(9(11)16)12-10(17)7(13)4-8(14)15/h5-7,13H,3-4H2,1-2H3,(H2,11,16)(H,12,17)(H,14,15)/t6-,7-/m0/s1
定義日:2025-02-14
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid
A1BWT
A1BWT
表記:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
組成式:C20 H29 N3 O6
SMILES:O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O
InChi:InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1
定義日:2025-02-14
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid
A1EBM
A1EBM
表記:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
組成式:C10 H18 O
SMILES:CC(C)CC=C(C=O)C(C)C
InChi:InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
定義日:2024-09-06
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal
A1EBV
A1EBV
表記:(3~{S})-3,7-dimethyloct-6-enal
組成式:C10 H18 O
SMILES:C[CH](CCC=C(C)C)CC=O
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
別名:(S)-(-)-Citronellal
定義日:2024-09-10
最終更新日:2025-03-21
公開日:2025-03-26
識別子（ID）:(3~{S})-3,7-dimethyloct-6-enal
9CP
9CP
表記:(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
組成式:C8 H13 N3 O6 S
SMILES:O=CN1CC(NOS(=O)(=O)O)C(C)=CC1C(N)=O
InChi:InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1
定義日:2017-04-19
最終更新日:2025-03-19
公開日:2017-06-07
識別子（ID）:(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
UTR
UTR
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
組成式:C31 H31 N11 O10
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CNC(=O)c7ccccc7C(O)=O)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C31H31N11O10/c32-24-18-26(37-10-35-24)41(12-39-18)29-22(45)21(44)16(52-29)9-50-7-3-6-17-40-19-25(33)36-11-38-27(19)42(17)30-23(46)20(43)15(51-30)8-34-28(47)13-4-1-2-5-14(13)31(48)49/h1-2,4-5,10-12,15-16,20-23,29-30,43-46H,7-9H2,(H,34,47)(H,48,49)(H2,32,35,37)(H2,33,36,38)/t15-,16-,20-,21-,22-,23-,29-,30-/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
A1H5Q
A1H5Q
表記:6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one
組成式:C22 H21 N7 O2 S
SMILES:COc1ccc2nccc(n3cc(CCNCc4ccc5SCC(=O)Nc5c4)nn3)c2n1
InChi:InChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30)
定義日:2024-03-05
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4~{H}-1,4-benzothiazin-3-one
UUC
UUC
表記:(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol
組成式:C25 H32 N12 O9 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CN[S]78(O)(O)CN7C8)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C25H32N12O9S/c26-20-14-22(30-6-28-20)36(8-32-14)24-18(40)17(39)12(46-24)5-44-3-1-2-13-34-15-21(27)29-7-31-23(15)37(13)25-19(41)16(38)11(45-25)4-33-47(42,43)9-35(47)10-47/h6-8,11-12,16-19,24-25,33,38-43H,3-5,9-10H2,(H2,26,28,30)(H2,27,29,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol
UUO
UUO
表記:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
組成式:C32 H41 N13 O7
SMILES:NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C32H41N13O7/c1-2-3-4-10-43(13-18-24(48)25(49)31(52-18)44-16-41-21-27(34)37-14-39-29(21)44)11-6-7-19-42-22-28(35)38-15-40-30(22)45(19)32-26(50)23(47)17(51-32)12-36-20(46)8-5-9-33/h1,14-18,23-26,31-32,47-50H,3-5,8-13,33H2,(H,36,46)(H2,34,37,39)(H2,35,38,40)/t17-,18+,23-,24-,25-,26-,31+,32+/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
UV0
UV0
表記:1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-naphthalen-1-yl-urea
組成式:C35 H37 N13 O7
SMILES:CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)Nc4cccc5ccccc45)[CH](O)[CH]3O)C[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78
InChi:InChI=1S/C35H37N13O7/c1-46(13-21-26(50)27(51)33(55-21)47-16-43-23-29(36)39-14-41-31(23)47)11-5-10-22-45-24-30(37)40-15-42-32(24)48(22)34-28(52)25(49)20(54-34)12-38-35(53)44-19-9-4-7-17-6-2-3-8-18(17)19/h2-4,6-9,14-16,20-21,25-28,33-34,49-52H,11-13H2,1H3,(H2,36,39,41)(H2,37,40,42)(H2,38,44,53)/t20-,21-,25-,26-,27-,28-,33-,34-/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-naphthalen-1-yl-urea
A1H8X
A1H8X
表記:4-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide
組成式:C26 H28 F N3 O5 S
SMILES:CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1
InChi:InChI=1S/C26H28FN3O5S/c1-26(2,17-31)30-36(34,35)22-14-12-21(13-15-22)28-25(33)23(16-18-6-4-3-5-7-18)29-24(32)19-8-10-20(27)11-9-19/h3-15,23,30-31H,16-17H2,1-2H3,(H,28,33)(H,29,32)
別名:NK036 USP30 inhibitor
定義日:2024-04-20
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:4-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide
WK6
WK6
表記:L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine
組成式:C18 H24 N4 O6 S2
SMILES:O=C(O)C(N)CCC(=O)NC(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O
InChi:InChI=1S/C18H24N4O6S2/c19-12(17(27)28)6-7-14(23)22-13(16(26)20-9-15(24)25)10-30-18(29)21-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)/t12-,13+/m0/s1
定義日:2023-10-05
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine
UWF
UWF
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-propan-2-yl-amino]methyl]oxolane-3,4-diol
組成式:C26 H33 N11 O7
SMILES:CC(C)N(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C26H33N11O7/c1-11(2)35(6-12-17(39)19(41)25(43-12)36-10-33-15-21(27)29-8-31-23(15)36)5-3-4-14-34-16-22(28)30-9-32-24(16)37(14)26-20(42)18(40)13(7-38)44-26/h8-13,17-20,25-26,38-42H,5-7H2,1-2H3,(H2,27,29,31)(H2,28,30,32)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-propan-2-yl-amino]methyl]oxolane-3,4-diol
UX6
UX6
表記:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-carbamimidamido-butanamide
組成式:C28 H36 N14 O8
SMILES:NC(=N)NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C28H36N14O8/c29-22-16-24(37-9-35-22)41(11-39-16)26-20(46)19(45)13(50-26)8-48-6-2-3-14-40-17-23(30)36-10-38-25(17)42(14)27-21(47)18(44)12(49-27)7-34-15(43)4-1-5-33-28(31)32/h9-13,18-21,26-27,44-47H,1,4-8H2,(H,34,43)(H2,29,35,37)(H2,30,36,38)(H4,31,32,33)/t12-,13+,18-,19-,20-,21-,26+,27+/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-carbamimidamido-butanamide
UJT
UJT
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol
組成式:C26 H33 N11 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCO)CC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C26H33N11O8/c27-21-15-23(31-9-29-21)36(11-33-15)25-19(42)17(40)12(44-25)7-35(5-2-6-38)4-1-3-14-34-16-22(28)30-10-32-24(16)37(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,38-43H,2,4-8H2,(H2,27,29,31)(H2,28,30,32)/t12-,13+,17+,18+,19+,20+,25-,26-/m0/s1
定義日:2023-09-06
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol
UXX
UXX
表記:1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
組成式:C31 H39 N13 O7
SMILES:CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C31H39N13O7/c1-3-5-6-9-42(12-17-22(46)23(47)29(51-17)43-15-40-19-25(32)36-13-38-27(19)43)10-7-8-18-41-20-26(33)37-14-39-28(20)44(18)30-24(48)21(45)16(50-30)11-35-31(49)34-4-2/h1,13-17,21-24,29-30,45-48H,4-6,9-12H2,2H3,(H2,32,36,38)(H2,33,37,39)(H2,34,35,49)/t16-,17-,21-,22-,23-,24-,29-,30-/m1/s1
定義日:2023-09-07
最終更新日:2025-03-14
公開日:2025-03-19
識別子（ID）:1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea

243911

件を2025-10-29に公開中

PDB statisticsPDBj update infoContact PDBjnumon