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
DG4
DG4
表記:phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate
組成式:C3 H8 O10 P2
SMILES:O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O
InChi:InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m0/s1
別名:glycerate 1,3-biphosphate
定義日:2008-12-18
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:phosphono (2~{S})-2-oxidanyl-3-phosphonooxy-propanoate
VDW
VDW
表記:[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
組成式:C10 H18 N3 O6 S
SMILES:[NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
InChi:InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
定義日:2021-05-07
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
VH4
VH4
表記:1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
組成式:C22 H29 F N4 O2
SMILES:C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F
InChi:InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-
定義日:2020-08-12
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
VH7
VH7
表記:N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
組成式:C23 H27 N3 O2
SMILES:C1C(CCC(C(C)(O)C)C1)NC(=O)c4ccc2n(cc(n2)c3ccccc3)c4
InChi:InChI=1S/C23H27N3O2/c1-23(2,28)18-9-11-19(12-10-18)24-22(27)17-8-13-21-25-20(15-26(21)14-17)16-6-4-3-5-7-16/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,24,27)/t18-,19-
定義日:2020-08-12
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
VMM
VMM
表記:ETX0462 (Bound form)
組成式:C10 H16 N6 O7 S
SMILES:c12cnn(C)c1C(C(NC)=NO)N(C(=O)O)CC2NOS(=O)(O)=O
InChi:InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
別名:(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
定義日:2020-08-27
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
VQP
VQP
表記:N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
組成式:C23 H27 F2 N5 O2
SMILES:c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F
InChi:InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
定義日:2020-09-08
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
EA9
EA9
表記:(4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
組成式:C27 H26 N4 O4
SMILES:CCCOc1ccc(cc1OC)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
InChi:InChI=1S/C27H26N4O4/c1-3-13-35-21-11-10-18(14-22(21)34-2)26-23-24(19-8-4-5-9-20(19)32)29-30-25(23)27(33)31(26)16-17-7-6-12-28-15-17/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,29,30)/t26-/m1/s1
定義日:2019-12-03
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:(4~{R})-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
EAF
EAF
表記:(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
組成式:C25 H22 N4 O3
SMILES:CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
InChi:InChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1
定義日:2019-12-03
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:(4~{R})-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
W9J
W9J
表記:N-carbamoyl-L-methionine
組成式:C6 H12 N2 O3 S
SMILES:NC(NC(C(O)=O)CCSC)=O
InChi:InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1
定義日:2020-10-02
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:N-carbamoyl-L-methionine
V5J
V5J
表記:3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
組成式:C26 H22 F N5 O2
SMILES:c2(F)c(NC(c1cccc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3)C=NN(C4=O)C
InChi:InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)
定義日:2020-06-29
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
RYT
RYT
表記:pentadecaphosphate
組成式:H17 O46 P15
SMILES:O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/H17O46P15/c1-47(2,3)33-49(7,8)35-51(11,12)37-53(15,16)39-55(19,20)41-57(23,24)43-59(27,28)45-61(31,32)46-60(29,30)44-58(25,26)42-56(21,22)40-54(17,18)38-52(13,14)36-50(9,10)34-48(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H2,1,2,3)(H2,4,5,6)
別名:bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
定義日:2020-11-04
最終更新日:2021-05-20
公開日:2021-05-19
識別子（ID）:bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
YGJ
YGJ
表記:4-(2-phenylethoxy)phenol
組成式:C14 H14 O2
SMILES:Oc1ccc(OCCc2ccccc2)cc1
InChi:InChI=1S/C14H14O2/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
定義日:2021-03-03
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:4-(2-phenylethoxy)phenol
YGM
YGM
表記:(but-3-en-1-yl)benzene
組成式:C10 H12
SMILES:C=CCCc1ccccc1
InChi:InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
定義日:2021-03-03
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:(but-3-en-1-yl)benzene
YGV
YGV
表記:1-chloro-2-(methylsulfanyl)benzene
組成式:C7 H7 Cl S
SMILES:CSc1ccccc1Cl
InChi:InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
定義日:2021-03-03
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-chloro-2-(methylsulfanyl)benzene
ZNV
ZNV
表記:1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
組成式:C9 H9 F O
SMILES:Fc1ccccc1OCC=C
InChi:InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
定義日:2021-05-12
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Y2A
Y2A
表記:(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
組成式:C6 H9 O10 P
SMILES:C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O
InChi:InChI=1S/C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15)/t6-/m0/s1
定義日:2021-01-28
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
Z6P
Z6P
表記:2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
組成式:C24 H22 F2 N4 O3
SMILES:O=C(NC1CC1)c1cc(cnc1N)c1ccc(NC(=O)C(O)c2cc(F)cc(F)c2)cc1C
InChi:InChI=1S/C24H22F2N4O3/c1-12-6-18(30-24(33)21(31)13-7-15(25)10-16(26)8-13)4-5-19(12)14-9-20(22(27)28-11-14)23(32)29-17-2-3-17/h4-11,17,21,31H,2-3H2,1H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m1/s1
定義日:2021-04-09
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
Y7V
Y7V
表記:1-fluoranyl-3-iodanyl-benzene
組成式:C6 H4 F I
SMILES:Fc1cccc(I)c1
InChi:InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-fluoranyl-3-iodanyl-benzene
Y84
Y84
表記:1-fluoranylnaphthalene
組成式:C10 H7 F
SMILES:Fc1cccc2ccccc12
InChi:InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-fluoranylnaphthalene
Y87
Y87
表記:1-bromanyl-4-fluoranyl-benzene
組成式:C6 H4 Br F
SMILES:Fc1ccc(Br)cc1
InChi:InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-bromanyl-4-fluoranyl-benzene
Y8D
Y8D
表記:1-fluoranyl-4-iodanyl-benzene
組成式:C6 H4 F I
SMILES:Fc1ccc(I)cc1
InChi:InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:1-fluoranyl-4-iodanyl-benzene
Y8G
Y8G
表記:2-butylthiophene
組成式:C8 H12 S
SMILES:CCCCc1sccc1
InChi:InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:2-butylthiophene
YQM
YQM
表記:Eravacycline
組成式:C27 H31 F N4 O8
SMILES:O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
InChi:InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
定義日:2021-03-23
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide
Y8M
Y8M
表記:4-(3-phenylpropyl)aniline
組成式:C15 H17 N
SMILES:Nc1ccc(CCCc2ccccc2)cc1
InChi:InChI=1S/C15H17N/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,16H2
定義日:2021-02-10
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:4-(3-phenylpropyl)aniline
M8T
M8T
表記:2'-fluoro-,3',3'-c-di-AMP
組成式:C20 H22 F2 N10 O10 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H22F2N10O10P2/c21-9-13-7(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
定義日:2019-10-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon