Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
I87
I87
表記:(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide
組成式:C9 H20 N2 O3 S
SMILES:CC1CN(CCO1)S(=O)(=O)N(C)C(C)C
InChi:InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m0/s1
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide
I8A
I8A
表記:N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
組成式:C12 H22 N2 O
SMILES:CC1(C)N(CC1(C)C)C(=O)NCC1CC1
InChi:InChI=1S/C12H22N2O/c1-11(2)8-14(12(11,3)4)10(15)13-7-9-5-6-9/h9H,5-8H2,1-4H3,(H,13,15)
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
I8D
I8D
表記:(4-chlorophenyl)(thiomorpholin-4-yl)methanone
組成式:C11 H12 Cl N O S
SMILES:O=C(c1ccc(Cl)cc1)N1CCSCC1
InChi:InChI=1S/C11H12ClNOS/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(4-chlorophenyl)(thiomorpholin-4-yl)methanone
I8G
I8G
表記:2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
組成式:C12 H14 F N O2
SMILES:O=C(COc1ccc(F)cc1)N1CCCC1
InChi:InChI=1S/C12H14FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
I8J
I8J
表記:5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
組成式:C9 H14 F N O2 S
SMILES:FC=1CN(CCC=1)S(=O)(=O)C1(C)CC1
InChi:InChI=1S/C9H14FNO2S/c1-9(4-5-9)14(12,13)11-6-2-3-8(10)7-11/h3H,2,4-7H2,1H3
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
I8M
I8M
表記:2-[(morpholin-4-yl)methyl]phenol
組成式:C11 H15 N O2
SMILES:Oc1ccccc1CN1CCOCC1
InChi:InChI=1S/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2
定義日:2022-01-21
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:2-[(morpholin-4-yl)methyl]phenol
5Z9
5Z9
表記:(2R)-2-methyl-2-oxidanyl-butanenitrile
組成式:C5 H9 N O
SMILES:CC[C](C)(O)C#N
InChi:InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
定義日:2021-09-03
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(2~{R})-2-methyl-2-oxidanyl-butanenitrile
81O
81O
表記:5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
組成式:C27 H26 F4 N2 O4
SMILES:CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
InChi:InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
定義日:2021-11-12
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
820
820
表記:(2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
組成式:C23 H26 F3 N O4
SMILES:CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
定義日:2021-11-15
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(2~{S})-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
82K
82K
表記:(2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
組成式:C26 H32 F3 N O4
SMILES:CCCCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1
定義日:2021-11-15
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(2~{S})-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
8VD
8VD
表記:N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
組成式:C10 H13 F3 N4
SMILES:FC(F)(F)c1cc(ncn1)NC1CCNCC1
InChi:InChI=1S/C10H13F3N4/c11-10(12,13)8-5-9(16-6-15-8)17-7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,15,16,17)
定義日:2021-10-01
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
8W1
8W1
表記:(5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
組成式:C9 H7 F3 N2 O
SMILES:FC(F)(F)c1cn2C=C(C)NC(=O)c2c1
InChi:InChI=1S/C9H7F3N2O/c1-5-3-14-4-6(9(10,11)12)2-7(14)8(15)13-5/h2-4H,1H3,(H,13,15)
定義日:2021-10-01
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:(5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
8WP
8WP
表記:2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide
組成式:C9 H7 F3 N4 O2
SMILES:NC(=O)CC1=Cn2nc(cc2C(=O)N1)C(F)(F)F
InChi:InChI=1S/C9H7F3N4O2/c10-9(11,12)6-2-5-8(18)14-4(1-7(13)17)3-16(5)15-6/h2-3H,1H2,(H2,13,17)(H,14,18)
定義日:2021-10-01
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide
8XF
8XF
表記:6-(trifluoromethyl)pyrimidin-4-amine
組成式:C5 H4 F3 N3
SMILES:Nc1cc(ncn1)C(F)(F)F
InChi:InChI=1S/C5H4F3N3/c6-5(7,8)3-1-4(9)11-2-10-3/h1-2H,(H2,9,10,11)
定義日:2021-10-01
最終更新日:2022-02-04
公開日:2022-02-09
識別子（ID）:6-(trifluoromethyl)pyrimidin-4-amine
R8B
R8B
表記:methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside
組成式:C18 H21 N O8
SMILES:CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
InChi:InChI=1S/C18H21NO8/c1-25-18-15(22)16(14(21)13(7-20)27-18)26-8-11-5-4-9-2-3-10(17(23)24)6-12(9)19-11/h2-6,13-16,18,20-22H,7-8H2,1H3,(H,23,24)/t13-,14+,15-,16+,18-/m1/s1
別名:2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid
定義日:2020-09-17
最終更新日:2022-02-02
公開日:2021-07-28
識別子（ID）:2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid
TAW
TAW
表記:Futibatinib
組成式:C22 H22 N6 O3
SMILES:COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
InChi:InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m1/s1
別名:TAS-120
定義日:2020-10-02
最終更新日:2022-02-02
公開日:2021-12-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
ZHG
ZHG
表記:2,4-bis[(1R)-1-oxidanylethyl]benzene-1,3,5-triol
組成式:C10 H14 O5
SMILES:C[CH](O)c1c(O)cc(O)c([CH](C)O)c1O
InChi:InChI=1S/C10H14O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3-5,11-15H,1-2H3/t4-,5-/m1/s1
定義日:2021-02-09
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:2,4-bis[(1~{R})-1-oxidanylethyl]benzene-1,3,5-triol
W99
W99
表記:[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
組成式:C18 H21 N3 O3 S
SMILES:C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
InChi:InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+
定義日:2021-01-25
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone
ULZ
ULZ
表記:4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
組成式:C18 H19 Br N4 O
SMILES:Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
InChi:InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
定義日:2021-03-02
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
UMT
UMT
表記:4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
組成式:C18 H20 N4 O
SMILES:C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
InChi:InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2
定義日:2021-03-02
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
UMZ
UMZ
表記:3-(2-pyrimidin-4-ylethyl)-1~{H}-indole
組成式:C14 H13 N3
SMILES:C(Cc1c[nH]c2ccccc12)c3ccncn3
InChi:InChI=1S/C14H13N3/c1-2-4-14-13(3-1)11(9-16-14)5-6-12-7-8-15-10-17-12/h1-4,7-10,16H,5-6H2
定義日:2021-03-02
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:3-(2-pyrimidin-4-ylethyl)-1~{H}-indole
ZRS
ZRS
表記:4-(1H-1,2,4-triazol-1-yl)benzoic acid
組成式:C9 H7 N3 O2
SMILES:O=C(O)c1ccc(cc1)n1cncn1
InChi:InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
定義日:2021-05-27
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:4-(1H-1,2,4-triazol-1-yl)benzoic acid
NDW
NDW
表記:alpha-NADPH
組成式:C21 H30 N7 O17 P3
SMILES:NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1
別名:[[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
定義日:2022-01-25
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
YRJ
YRJ
表記:3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
組成式:C18 H22 N4 O10 P
SMILES:[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
InChi:InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1
定義日:2021-03-26
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
WYV
WYV
表記:myristoyl coenzyme A
組成式:C35 H62 N7 O17 P3 S
SMILES:n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N
InChi:InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
別名:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-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] tetradecanethioate
定義日:2020-11-17
最終更新日:2022-01-28
公開日:2022-02-02
識別子（ID）:S-{(3R,5R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name)

226262

件を2024-10-16に公開中

PDB statisticsPDBj update infoContact PDBjnumon