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
A3K
A3K
表記:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C15 H12 N4
SMILES:Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
InChi:InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
A3Q
A3Q
表記:4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C14 H9 N3 O
SMILES:Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
InChi:InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
C7Y
C7Y
表記:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
組成式:C19 H20 N8
SMILES:c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
InChi:InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
定義日:2017-09-18
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
HYV
HYV
表記:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
組成式:C24 H29 N5 O S
SMILES:O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
InChi:InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
定義日:2017-01-27
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
8WB
8WB
表記:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
組成式:C17 H18 O5
SMILES:COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
InChi:InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
定義日:2017-03-16
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
8WE
8WE
表記:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
組成式:C29 H45 N O6
SMILES:CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C
InChi:InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1
定義日:2017-03-16
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
92V
92V
表記:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
組成式:C15 H16 F3 N3 O2 S
SMILES:c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
InChi:InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
定義日:2017-03-30
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CQ7
CQ7
表記:4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
組成式:C28 H28 N6 O4
SMILES:Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6
InChi:InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
定義日:2017-09-28
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
N26
N26
表記:naphthalene-2,6-diyl bis[dihydrogen (phosphate)]
組成式:C10 H10 O8 P2
SMILES:O(P(O)(O)=O)c2cc1ccc(cc1cc2)OP(O)(=O)O
InChi:InChI=1S/C10H10O8P2/c11-19(12,13)17-9-3-1-7-5-10(18-20(14,15)16)4-2-8(7)6-9/h1-6H,(H2,11,12,13)(H2,14,15,16)
定義日:2016-10-14
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:naphthalene-2,6-diyl bis[dihydrogen (phosphate)]
6XT
6XT
表記:~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
組成式:C18 H20 N6 O
SMILES:CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C
InChi:InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)
定義日:2016-07-19
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
79B
79B
表記:11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
組成式:C33 H34 N4 O2
SMILES:OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
InChi:InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1
定義日:2016-09-15
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
7A0
7A0
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C33 H45 F N8 O9 P
SMILES:CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)[n+](c4)[CH]5O[CH](CO[P](O)(O)=O)[CH](O)[CH]5O)c(F)c3
InChi:InChI=1S/C33H44FN8O9P/c1-2-36-30-22(31(45)37-12-15-41-13-4-3-5-14-41)8-10-24(39-30)21-7-9-25(23(34)16-21)40-33(46)38-17-20-6-11-27(35)42(18-20)32-29(44)28(43)26(51-32)19-50-52(47,48)49/h6-11,16,18,26,28-29,32,35,43-44H,2-5,12-15,17,19H2,1H3,(H6,36,37,38,39,40,45,46,47,48,49)/p+1/t26-,28-,29-,32-/m1/s1
定義日:2016-09-20
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
7A1
7A1
表記:6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
組成式:C28 H35 F N8 O2
SMILES:CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)c3
InChi:InChI=1S/C28H35FN8O2/c1-2-31-26-21(27(38)32-12-15-37-13-4-3-5-14-37)8-10-23(35-26)20-7-9-24(22(29)16-20)36-28(39)34-18-19-6-11-25(30)33-17-19/h6-11,16-17H,2-5,12-15,18H2,1H3,(H2,30,33)(H,31,35)(H,32,38)(H2,34,36,39)
定義日:2016-09-21
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
7E4
7E4
表記:11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
組成式:C33 H34 N4 O2
SMILES:OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
InChi:InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1
定義日:2016-10-13
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
7KO
7KO
表記:6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
組成式:C16 H15 Cl N6
SMILES:c1c(nc(nc1Cl)N)N(Cc2cccnc2)Cc3cnccc3
InChi:InChI=1S/C16H15ClN6/c17-14-7-15(22-16(18)21-14)23(10-12-3-1-5-19-8-12)11-13-4-2-6-20-9-13/h1-9H,10-11H2,(H2,18,21,22)
定義日:2016-11-04
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
Q2N
Q2N
表記:2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
組成式:C16 H12 F N3 O S
SMILES:Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
InChi:InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)
定義日:2017-01-27
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
8JM
8JM
表記:4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
組成式:C20 H18 N4 O
SMILES:c3(ncc(c1cc2c(cc1)nnc2)c(CC)c3c4ccc(cc4)O)N
InChi:InChI=1S/C20H18N4O/c1-2-16-17(13-5-8-18-14(9-13)10-23-24-18)11-22-20(21)19(16)12-3-6-15(25)7-4-12/h3-11,25H,2H2,1H3,(H2,21,22)(H,23,24)
定義日:2017-02-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
8JP
8JP
表記:6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
組成式:C20 H20 N4 O2
SMILES:c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N
InChi:InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)
定義日:2017-02-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
RD1
RD1
表記:{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
組成式:C11 H13 O10 P3
SMILES:c1cc(cc2c1cc(cc2)C(P(O)(=O)O)P(O)(=O)O)OP(=O)(O)O
InChi:InChI=1S/C11H13O10P3/c12-22(13,14)11(23(15,16)17)9-2-1-8-6-10(21-24(18,19)20)4-3-7(8)5-9/h1-6,11H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
定義日:2016-10-13
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
RD2
RD2
表記:[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
組成式:C11 H12 O7 P2
SMILES:Oc1ccc2c(c1)ccc(C(P(O)(O)=O)P(O)(=O)O)c2
InChi:InChI=1S/C11H12O7P2/c12-10-4-3-7-5-9(2-1-8(7)6-10)11(19(13,14)15)20(16,17)18/h1-6,11-12H,(H2,13,14,15)(H2,16,17,18)
定義日:2016-10-13
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
RD3
RD3
表記:{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)
組成式:C7 H11 O10 P3
SMILES:C(c1ccc(cc1)OP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChi:InChI=1S/C7H11O10P3/c8-18(9,10)7(19(11,12)13)5-1-3-6(4-2-5)17-20(14,15)16/h1-4,7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
定義日:2016-10-14
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)
9ZA
9ZA
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
組成式:C14 H21 N6 O8 P
SMILES:OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C(OC)=O)C
InChi:InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7+,9+,10+,13+/m0/s1
定義日:2017-06-28
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoate (non-preferred name)
9ZD
9ZD
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
組成式:C14 H21 N6 O8 P
SMILES:OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C)C(=O)OC
InChi:InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7-,9-,10-,13-/m1/s1
定義日:2017-06-28
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl (2R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoate (non-preferred name)
A0W
A0W
表記:2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
組成式:C19 H27 N3 O6
SMILES:OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
InChi:InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)
定義日:2017-08-09
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
A1H
A1H
表記:2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
組成式:C13 H14 N8 O2
SMILES:O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
InChi:InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
定義日:2017-08-09
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one

224004

件を2024-08-21に公開中

PDB statisticsPDBj update infoContact PDBjnumon