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
WNE
WNE
表記:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
組成式:C24 H31 F N6 O3 S
SMILES:O=C1NC2C(CCCCCc3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1
InChi:InChI=1S/C24H31FN6O3S/c1-15-9-10-19-18(13-15)30(24(33)34-19)11-5-6-12-31-22(25)16(28-29-31)7-3-2-4-8-20-21-17(14-35-20)26-23(32)27-21/h9-10,13,17,20-21H,2-8,11-12,14H2,1H3,(H2,26,27,32)/t17-,20-,21-/m0/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
WPB
WPB
表記:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C22 H20 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
InChi:InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
定義日:2022-10-10
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WPX
WPX
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C23 H22 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WQ2
WQ2
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
組成式:C24 H22 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
JKR
JKR
表記:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
組成式:C29 H34 O11 P2
SMILES:OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12
InChi:InChI=1S/C29H34O11P2/c30-26-12-1-9-23-22(26)8-2-13-27(23)36-17-6-20-39-42(33,34)40-21-7-18-37-29-15-4-10-24-25(29)11-3-14-28(24)35-16-5-19-38-41(31)32/h1-4,8-15,30-32H,5-7,16-21H2,(H,33,34)
定義日:2022-05-04
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
JL0
JL0
表記:3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
組成式:C43 H43 N4 O21 P3
SMILES:OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38
InChi:InChI=1S/C43H43N4O21P3/c48-18-5-23-68-71(62,63)67-22-4-17-47-42(55)30-12-10-28-34-29(11-13-31(35(30)34)43(47)56)41(54)46(40(28)53)16-3-21-66-70(60,61)65-20-2-15-45-38(51)26-8-6-24-32-25(7-9-27(33(26)32)39(45)52)37(50)44(36(24)49)14-1-19-64-69(57,58)59/h6-13,48H,1-5,14-23H2,(H,60,61)(H,62,63)(H2,57,58,59)
定義日:2022-05-04
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-oxidanylpropyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-[3-[oxidanyl-[3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-phosphonooxypropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propoxy]phosphoryl]oxypropyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl hydrogen phosphate
KV0
KV0
表記:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
組成式:C11 H6 F I2 N O3
SMILES:OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
InChi:InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
KVA
KVA
表記:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
組成式:C11 H5 F2 I2 N O3
SMILES:OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O
InChi:InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19)
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
JM3
JM3
表記:5-(morpholin-4-ylmethyl)quinolin-8-ol
組成式:C14 H16 N2 O2
SMILES:Oc1ccc(CN2CCOCC2)c3cccnc13
InChi:InChI=1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
定義日:2022-05-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:5-(morpholin-4-ylmethyl)quinolin-8-ol
9L6
9L6
表記:cyclopropylmethanamine
組成式:C4 H9 N
SMILES:NCC1CC1
InChi:InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
定義日:2021-11-19
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:cyclopropylmethanamine
9NN
9NN
表記:4-(aminomethyl)pyridin-2-amine
組成式:C6 H9 N3
SMILES:NCc1ccnc(N)c1
InChi:InChI=1S/C6H9N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,4,7H2,(H2,8,9)
定義日:2021-11-19
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-(aminomethyl)pyridin-2-amine
9OI
9OI
表記:1,3-oxazol-4-ylmethanamine
組成式:C4 H6 N2 O
SMILES:NCc1cocn1
InChi:InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
定義日:2021-11-19
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1,3-oxazol-4-ylmethanamine
9OX
9OX
表記:1,4-oxazepane
組成式:C5 H11 N O
SMILES:C1CNCCOC1
InChi:InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
定義日:2021-11-19
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1,4-oxazepane
554
554
表記:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
組成式:C12 H20 N2 O7
SMILES:O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
定義日:2022-02-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
NWX
NWX
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C12 H16 N5 O13 P3
SMILES:Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
InChi:InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
別名:Remdesivir triphosphate
定義日:2022-04-13
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
9W9
9W9
表記:3-oxidanylbenzenecarbonitrile
組成式:C7 H5 N O
SMILES:Oc1cccc(c1)C#N
InChi:InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
別名:Darunavir
定義日:2021-11-22
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-oxidanylbenzenecarbonitrile
A7X
A7X
表記:4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
組成式:C17 H14 N2 O3
SMILES:CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
別名:(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
定義日:2021-11-25
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
P0U
P0U
表記:(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
組成式:C14 H17 N O3
SMILES:COc1cc2C=CN(C)C(=O)[CH](C)c2cc1OC
InChi:InChI=1S/C14H17NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h5-9H,1-4H3/t9-/m1/s1
定義日:2022-09-29
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
P3R
P3R
表記:(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
組成式:C14 H19 N O3
SMILES:COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
InChi:InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
P4M
P4M
表記:7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
組成式:C13 H15 N O3
SMILES:COc1cc2CC(=O)N(C)C=Cc2cc1OC
InChi:InChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
別名:7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
P4X
P4X
表記:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
組成式:C18 H21 N3 O3
SMILES:C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
InChi:InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
5ZS
5ZS
表記:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
組成式:C13 H22 N2 O7
SMILES:O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
定義日:2022-02-08
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
QAX
QAX
表記:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
組成式:C17 H23 N3 O3
SMILES:Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
定義日:2022-06-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
QB3
QB3
表記:6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
組成式:C16 H21 N3 O3
SMILES:CN1CCC(COc2cc3ncnc(O)c3cc2OC)CC1
InChi:InChI=1S/C16H21N3O3/c1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20)
定義日:2022-06-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
QEU
QEU
表記:4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
組成式:C18 H26 N4 O3
SMILES:COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1
InChi:InChI=1S/C18H26N4O3/c1-24-16-11-14-15(12-17(16)25-2)19-13-20-18(14)22-8-6-21(7-9-22)5-3-4-10-23/h11-13,23H,3-10H2,1-2H3
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon