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
F2S
F2S
表記:11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C34 H44 N8 O3
SMILES:c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(C)CC)c5n6)C
InChi:InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m1/s1
定義日:2018-02-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
F3J
F3J
表記:11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C34 H42 N8 O3
SMILES:C1C(CCN(C1)C(=O)c2ccc(c(c2)OC)Nc3nc5c(cn3)N(C(=O)c4c(cccc4)N5C6CCC6)C)N7CCN(C)CC7
InChi:InChI=1S/C34H42N8O3/c1-38-17-19-40(20-18-38)24-13-15-41(16-14-24)32(43)23-11-12-27(30(21-23)45-3)36-34-35-22-29-31(37-34)42(25-7-6-8-25)28-10-5-4-9-26(28)33(44)39(29)2/h4-5,9-12,21-22,24-25H,6-8,13-20H2,1-3H3,(H,35,36,37)
定義日:2018-02-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
8M1
8M1
表記:N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
組成式:C26 H28 N6 O
SMILES:C3(CCC(Nc2ncc1ccccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=O
InChi:InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-
定義日:2017-02-15
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
8NR
8NR
表記:ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
組成式:C21 H25 N3 O3
SMILES:CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2
InChi:InChI=1S/C21H25N3O3/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)17-8-7-16-13-15-5-3-4-6-18(15)22-19(16)14-17/h7-8,13-14H,2-6,9-12H2,1H3
定義日:2017-08-14
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
VAU
VAU
表記:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C8 H14 O6
SMILES:C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1
定義日:2015-03-30
最終更新日:2018-08-21
公開日:2015-07-15
識別子（ID）:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
9QW
9QW
表記:(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
組成式:C26 H24 Cl2 N6 O4
SMILES:COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
InChi:InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
定義日:2017-06-30
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
9R5
9R5
表記:[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
組成式:C9 H10 Cl N O2
SMILES:NC[CH]1COc2cc(Cl)ccc2O1
InChi:InChI=1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1
定義日:2017-06-30
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:[(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
9RK
9RK
表記:~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
組成式:C14 H13 N O4
SMILES:O=C(NC[CH]1COc2ccccc2O1)c3occc3
InChi:InChI=1S/C14H13NO4/c16-14(13-6-3-7-17-13)15-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-7,10H,8-9H2,(H,15,16)/t10-/m1/s1
定義日:2017-07-03
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
9YT
9YT
表記:(2~{S})-4-acetamido-2-azanyl-butanoic acid
組成式:C6 H12 N2 O3
SMILES:CC(=O)NCC[CH](N)C(O)=O
InChi:InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
定義日:2017-08-04
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{S})-4-acetamido-2-azanyl-butanoic acid
J3A
J3A
表記:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
組成式:C21 H25 N7
SMILES:c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
定義日:2018-08-06
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
F9W
F9W
表記:(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
組成式:C13 H14 F2 O5
SMILES:OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1
定義日:2018-06-18
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
F9Y
F9Y
表記:1H-indole-6-carbonitrile
組成式:C9 H6 N2
SMILES:C(c2ccc1ccnc1c2)#N
InChi:InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
定義日:2018-03-22
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:1H-indole-6-carbonitrile
FDK
FDK
表記:(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
組成式:C7 H12 O5
SMILES:OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1
定義日:2018-06-21
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
FEK
FEK
表記:(1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
組成式:C7 H11 F O4
SMILES:OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5+,6+,7-/m1/s1
定義日:2018-06-25
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
FEQ
FEQ
表記:(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
組成式:C13 H13 F N2 O8
SMILES:OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1
定義日:2018-06-25
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
FH2
FH2
表記:(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
組成式:C7 H11 F O4
SMILES:OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1
定義日:2018-07-04
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
EGZ
EGZ
表記:(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
組成式:C18 H25 N O13 S
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1
定義日:2018-03-21
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
BKH
BKH
表記:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C20 H16 Cl2 F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
定義日:2017-10-10
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
BKK
BKK
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
組成式:C20 H17 Cl F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1
定義日:2017-10-10
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
BNB
BNB
表記:N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
組成式:C36 H41 N7 O3
SMILES:CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
InChi:InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)
定義日:2017-10-11
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide
BOD
BOD
表記:5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
組成式:C19 H22 N8 O
SMILES:c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
InChi:InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
定義日:2017-08-17
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
BOJ
BOJ
表記:5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
組成式:C17 H24 N6
SMILES:c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3
InChi:InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)
定義日:2017-08-17
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
BQA
BQA
表記:N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
組成式:C26 H28 Br F3 N2 O3
SMILES:N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
InChi:InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1
定義日:2017-08-22
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
BQV
BQV
表記:N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
組成式:C13 H13 N O3 S3
SMILES:c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2
InChi:InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)
定義日:2017-08-23
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
BWE
BWE
表記:(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
組成式:C24 H22 F N3 O5 S2
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
InChi:InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1
定義日:2017-10-23
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

224004

件を2024-08-21に公開中

PDB statisticsPDBj update infoContact PDBjnumon