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
W3R
W3R
表記:5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
組成式:C19 H16 N4 O2
SMILES:C[CH](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4
InChi:InChI=1S/C19H16N4O2/c1-12(13-6-3-2-4-7-13)23-11-16(18(24)21-19(23)25)15-9-5-8-14-10-20-22-17(14)15/h2-12H,1H3,(H,20,22)(H,21,24,25)/t12-/m0/s1
定義日:2023-04-26
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-(1~{H}-indazol-7-yl)-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione
ZK8
ZK8
表記:hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid
組成式:C16 H21 N2 O4 P
SMILES:CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O
InChi:InChI=1S/C16H21N2O4P/c1-2-3-4-5-12-23(20,21)22-14-9-7-11-18-16(14)15-13(19)8-6-10-17-15/h6-11,19H,2-5,12H2,1H3,(H,20,21)
定義日:2023-06-27
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid
W3W
W3W
表記:5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione
組成式:C21 H16 F2 N4 O2
SMILES:C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4
InChi:InChI=1S/C21H16F2N4O2/c1-12(13-3-2-4-14(5-13)19-9-24-11-25-19)27-10-18(20(28)26-21(27)29)15-6-16(22)8-17(23)7-15/h2-12H,1H3,(H,24,25)(H,26,28,29)/t12-/m0/s1
定義日:2023-04-26
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-[3,5-bis(fluoranyl)phenyl]-1-[(1~{S})-1-[3-(1~{H}-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione
X3K
X3K
表記:N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
組成式:C16 H13 N3 O
SMILES:C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23
InChi:InChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20)
別名:N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
定義日:2023-05-31
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
W40
W40
表記:5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
組成式:C18 H14 F2 N2 O2
SMILES:C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3ccccc3
InChi:InChI=1S/C18H14F2N2O2/c1-11(12-5-3-2-4-6-12)22-10-16(17(23)21-18(22)24)13-7-14(19)9-15(20)8-13/h2-11H,1H3,(H,21,23,24)/t11-/m0/s1
定義日:2023-04-26
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-[3,5-bis(fluoranyl)phenyl]-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione
W49
W49
表記:5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
組成式:C21 H15 F N4 O2
SMILES:C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
InChi:InChI=1S/C21H15FN4O2/c1-3-18-16-10-14(22)9-15(19(16)25-24-18)17-11-26(21(28)23-20(17)27)12(2)13-7-5-4-6-8-13/h1,4-12H,2H3,(H,24,25)(H,23,27,28)/t12-/m0/s1
定義日:2023-04-26
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-(3-ethynyl-5-fluoranyl-1~{H}-indazol-7-yl)-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione
YJ0
YJ0
表記:(2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
組成式:C56 H92 O25
SMILES:OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
InChi:InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,26-,28+,29-,30+,31+,32+,33?,34-,35-,36-,37+,38?,39-,40?,41+,42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52?,53-,54+,55+,56-/m1/s1
定義日:2023-06-19
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
JGX
JGX
表記:Tamsulosin
組成式:C20 H28 N2 O5 S
SMILES:CCOc1ccccc1OCCN[CH](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O
InChi:InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
定義日:2022-08-10
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-[(2~{R})-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide
ZNT
ZNT
表記:2'3'-cUA
組成式:C19 H23 N7 O14 P2
SMILES:Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)N1C=CC(=O)NC1=O
InChi:InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
別名:1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione
定義日:2023-03-17
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione
JOX
JOX
表記:2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione
組成式:C6 H2 Cl2 O2
SMILES:ClC1=CC(=O)C=C(Cl)C1=O
InChi:InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
定義日:2022-08-25
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione
L2F
L2F
表記:N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol
組成式:C27 H31 N3 O4 S
SMILES:CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
InChi:InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1
別名:(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
L2X
L2X
表記:(2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
組成式:C28 H29 N3 O5
SMILES:Oc1ccc(CCNC(=O)[CH]2O[CH]2C(=O)N[CH](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
InChi:InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1
別名:(2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(2~{S},3~{S})-~{N}3-[2-(4-hydroxyphenyl)ethyl]-~{N}2-[(2~{S})-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide
L3F
L3F
表記:(phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
組成式:C22 H28 N2 O4
SMILES:CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
InChi:InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
別名:benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
定義日:2022-06-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
LBJ
LBJ
表記:6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
組成式:C12 H14 N2 O
SMILES:COc1ccc2[nH]c3CNCCc3c2c1
InChi:InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
定義日:2022-06-29
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:6-methoxy-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
K2I
K2I
表記:2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
組成式:C6 H2 Br2 O2
SMILES:BrC1=CC(=O)C(=CC1=O)Br
InChi:InChI=1S/C6H2Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
定義日:2022-09-06
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2,5-bis(bromanyl)cyclohexa-2,5-diene-1,4-dione
LC9
LC9
表記:1H-indol-3-ylmethanamine
組成式:C9 H10 N2
SMILES:NCc1c[nH]c2ccccc12
InChi:InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2
定義日:2022-06-29
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1~{H}-indol-3-ylmethanamine
K3C
K3C
表記:2-phenylcyclohexa-2,5-diene-1,4-dione
組成式:C12 H8 O2
SMILES:O=C1C=CC(=O)C(=C1)c2ccccc2
InChi:InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
定義日:2022-09-06
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2-phenylcyclohexa-2,5-diene-1,4-dione
NE0
NE0
表記:[[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C9 H16 N2 O18 P4
SMILES:O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C9H16N2O18P4/c12-5-1-2-11(9(14)10-5)8-7(27-30(15,16)17)6(13)4(26-8)3-25-32(21,22)29-33(23,24)28-31(18,19)20/h1-2,4,6-8,13H,3H2,(H,21,22)(H,23,24)(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
定義日:2023-01-12
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
NE4
NE4
表記:(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid
組成式:C20 H30 O2
SMILES:C324C(C1(CCCC(C(O)=O)(C1CC2)C)C)CCC(C3)/C(=C)C4
InChi:InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
別名:ent-kaurenoic acid
定義日:2019-05-14
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid
9ZR
9ZR
表記:[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
組成式:C46 H89 N O8 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCC
InChi:InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1
定義日:2023-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(4R,7R,22Z)-7-{[(9Z)-hexadec-9-enoyl]oxy}-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphahentriacont-22-en-1-aminium
R7L
R7L
表記:2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
組成式:C20 H20 N4 O6 S
SMILES:COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1
InChi:InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)
定義日:2022-06-22
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
SE1
SE1
表記:2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
組成式:C23 H25 N O4 S2
SMILES:O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3
InChi:InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-
定義日:2022-06-30
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
SJ9
SJ9
表記:5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
組成式:C24 H18 Cl F N2 O3
SMILES:O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=O)NCc1ccccc1
InChi:InChI=1S/C24H18ClFN2O3/c25-19-8-6-16(10-20(19)26)14-28-21-9-7-17(11-18(21)12-22(28)24(30)31)23(29)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,29)(H,30,31)
定義日:2022-07-05
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
F96
F96
表記:1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one
組成式:C21 H22 F N3 O2
SMILES:O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
InChi:InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one
F99
F99
表記:1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one
組成式:C16 H20 Cl N3 O2
SMILES:Cc1c(Cl)ccc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
InChi:InChI=1S/C16H20ClN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,13,15,18,22H,2-3,6-8H2,1H3/t13-,15+/m1/s1
定義日:2020-04-20
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon