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
1HZ
1HZ
表記:5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
組成式:C18 H22 N6 O7 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O
InChi:InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
定義日:2013-02-09
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
A1D5E
A1D5E
表記:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
組成式:C8 H15 N3 O4
SMILES:NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
別名:4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
定義日:2024-01-04
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
A1D5P
A1D5P
表記:(2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid
組成式:C9 H11 N O4
SMILES:N[CH]([CH](O)c1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8+/m1/s1
別名:(betaS)-beta-hydroxy-D-tyrosine
定義日:2024-01-26
最終更新日:2024-09-27
公開日:2024-06-12
識別子（ID）:(2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid
TOG
TOG
表記:4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid
組成式:C16 H24 N4 O10 P2 S
SMILES:Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1
InChi:InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)
別名:ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form
定義日:2015-11-17
最終更新日:2024-09-25
公開日:2016-06-22
識別子（ID）:4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
XKM
XKM
表記:3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
組成式:C30 H32 F2 N6 O3 S
SMILES:CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3cccnc3)cc2F)CC1
InChi:InChI=1S/C30H32F2N6O3S/c1-37-14-11-21(12-15-37)34-30(39)40-16-6-10-25-26(31)17-23(18-27(25)32)41-20-28-35-36-29(42-24-8-3-2-4-9-24)38(28)22-7-5-13-33-19-22/h3,5,7-8,13,17-19,21,24H,2,4,9,11-12,14-16,20H2,1H3,(H,34,39)/t24-/m0/s1
定義日:2023-11-03
最終更新日:2024-09-23
公開日:2024-08-21
識別子（ID）:3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
AS1
AS1
表記:ARGININOSUCCINATE
組成式:C10 H18 N4 O6
SMILES:N[CH](CCCN=C(N)N[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
定義日:2001-03-30
最終更新日:2024-09-23
識別子（ID）:(2~{S})-2-[[(~{E})-~{N}'-[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid
WHO
WHO
表記:3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
組成式:C14 H13 F3 N6 O2 S
SMILES:CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F
InChi:InChI=1S/C14H13F3N6O2S/c1-3-26-6-10-20-21-11-8(4-5-9(23(10)11)14(15,16)17)12(24)18-13-22-19-7(2)25-13/h4-5H,3,6H2,1-2H3,(H,18,22,24)
定義日:2023-10-04
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
A1H2F
A1H2F
表記:(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
組成式:C47 H50 Cl N9 O3
SMILES:Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[CH]%10CCC(=O)NC%10=O)c6
InChi:InChI=1S/C47H50ClN9O3/c1-30-52-53-46-47(20-21-47)51-43(32-10-13-35(48)14-11-32)38-26-33(12-15-40(38)57(30)46)34-27-49-55(28-34)23-6-4-2-3-5-22-54-24-18-31(19-25-54)36-8-7-9-37-39(36)29-56(45(37)60)41-16-17-42(58)50-44(41)59/h7-15,26-28,31,41H,2-6,16-25,29H2,1H3,(H,50,58,59)/t41-/m0/s1
定義日:2024-01-18
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
WI0
WI0
表記:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
組成式:C20 H21 F3 N4 O4
SMILES:CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O
InChi:InChI=1S/C20H21F3N4O4/c1-5-31-9-8-27-18(30)14-10(2)12(6-7-13(14)24-19(27)20(21,22)23)16(28)15-11(3)25-26(4)17(15)29/h6-7,29H,5,8-9H2,1-4H3
定義日:2023-10-04
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one
WI9
WI9
表記:1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
組成式:C24 H22 N2 O5
SMILES:CN1C(=O)N(Cc2ccccc2)C(=O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3
定義日:2023-10-04
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
XEQ
XEQ
表記:(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
組成式:C19 H27 N O3
SMILES:COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
InChi:InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m0/s1
定義日:2023-10-31
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
Y9G
Y9G
表記:8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C12 H11 F N2 O5 S
SMILES:FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C12H11FN2O5S/c13-21(19,20)5-4-14-9-3-1-2-7-10(9)15-6-8(11(7)16)12(17)18/h1-3,6,14H,4-5H2,(H,15,16)(H,17,18)
定義日:2023-11-28
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
W9H
W9H
表記:2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
組成式:C17 H13 N O2 S
SMILES:O=C(O)c1sc(Cc2ccccc2)nc1c1ccccc1
InChi:InChI=1S/C17H13NO2S/c19-17(20)16-15(13-9-5-2-6-10-13)18-14(21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20)
定義日:2023-09-27
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
YOX
YOX
表記:2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
組成式:C14 H13 I N2
SMILES:Ic1cccc2c1[nH]c(C3CCCC3)c2C#N
InChi:InChI=1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
定義日:2023-12-08
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
YCI
YCI
表記:8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C16 H10 F N O6 S
SMILES:FS(=O)(=O)Oc1ccc(cc1)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:InChI=1S/C16H10FNO6S/c17-25(22,23)24-10-6-4-9(5-7-10)11-2-1-3-12-14(11)18-8-13(15(12)19)16(20)21/h1-8H,(H,18,19)(H,20,21)
定義日:2023-11-30
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ZTM
ZTM
表記:Actinium Ion
組成式:Ac
SMILES:[Ac+3]
InChi:InChI=1S/Ac/q+3
定義日:2023-12-01
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:actinium(3+)
A1IOQ
A1IOQ
表記:7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
組成式:C9 H11 Cl N4 O2
SMILES:CN1C(=O)N(C)c2ncn(CCCl)c2C1=O
InChi:InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
定義日:2024-09-16
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
A1ADB
A1ADB
表記:N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
組成式:C33 H35 N9 O
SMILES:Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1
InChi:InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40)
定義日:2024-01-19
最終更新日:2024-09-20
公開日:2024-09-25
識別子（ID）:N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
9ED
9ED
表記:[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (E)-octadec-9-enoate
組成式:C45 H85 O19 P3
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17+,20-18+/t37-,40-,41+,42+,43-,44-,45-/m1/s1
別名:PtdIns(4,5)P2
定義日:2022-01-14
最終更新日:2024-09-19
公開日:2024-09-19
識別子（ID）:[(2~{R})-2-[(~{E})-octadec-9-enoyl]oxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{E})-octadec-9-enoate
SAO
SAO
表記:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
組成式:C14 H21 N6 O5 S
SMILES:[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChi:InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1
別名:S-ADENOSYL-L-HOMOCYSTEINE
定義日:2016-04-08
最終更新日:2024-09-18
公開日:2017-03-15
識別子（ID）:5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine
V5H
V5H
表記:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
組成式:C45 H85 Br4 O19 P3
SMILES:OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)C(O)C1OP(=O)(O)O
InChi:InChI=1S/C45H85Br4O19P3/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)63-31-33(65-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2)32-64-71(61,62)68-43-40(52)41(53)44(66-69(55,56)57)45(42(43)54)67-70(58,59)60/h33-37,40-45,52-54H,3-32H2,1-2H3,(H,61,62)(H2,55,56,57)(H2,58,59,60)/t33-,34-,35?,36+,37?,40+,41-,42-,43+,44+,45+/m0/s1
定義日:2023-09-08
最終更新日:2024-09-18
公開日:2024-05-08
識別子（ID）:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
SH9
SH9
表記:4-ethoxy-1-benzothiophene-2-carboximidamide
組成式:C11 H12 N2 O S
SMILES:CCOc1cccc2sc(cc12)C(N)=N
InChi:InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
定義日:2022-12-15
最終更新日:2024-09-17
公開日:2023-08-02
識別子（ID）:4-ethoxy-1-benzothiophene-2-carboximidamide
SAH
SAH
表記:S-ADENOSYL-L-HOMOCYSTEINE
組成式:C14 H20 N6 O5 S
SMILES:O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
定義日:1999-07-08
最終更新日:2024-09-16
識別子（ID）:(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
SDM
SDM
表記:4-ethoxy-1-benzothiophene-2-carboximidamide
組成式:C11 H12 N2 O S
SMILES:N=C(N)c1cc2c(cccc2s1)OCC
InChi:InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
定義日:2022-12-15
最終更新日:2024-09-16
公開日:2023-08-02
識別子（ID）:4-ethoxy-1-benzothiophene-2-carboximidamide
Q90
Q90
表記:4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
組成式:C27 H20 Cl N O7 S
SMILES:Clc1cc(OCC(=O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccccc2)c(cc1)C(=O)O
InChi:InChI=1S/C27H20ClNO7S/c28-20-9-13-22(25(15-20)36-16-26(30)31)19-8-12-23(27(32)33)24(14-19)29-37(34,35)21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-15,29H,16H2,(H,30,31)(H,32,33)
定義日:2023-03-28
最終更新日:2024-09-16
公開日:2024-03-27
識別子（ID）:(1M)-3-([1,1'-biphenyl]-4-sulfonamido)-2'-(carboxymethoxy)-4'-chloro[1,1'-biphenyl]-4-carboxylic acid

243911

件を2025-10-29に公開中

PDB statisticsPDBj update infoContact PDBjnumon