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
A1L0A
A1L0A
表記:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C27 H34 F N5 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
InChi:InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
定義日:2024-04-06
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
A1A0U
A1A0U
表記:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
組成式:C24 H32 N2 O3
SMILES:COc1ccc2cc(ccc2c1)C(=NOC)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
定義日:2024-08-02
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
A1A0V
A1A0V
表記:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
組成式:C23 H29 N O3
SMILES:COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
定義日:2024-08-02
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
WMU
WMU
表記:3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide
組成式:C11 H10 N2 O4 S2
SMILES:O=S(=O)(Nc1ccncc1)c1cccc(c1)S(=O)=O
InChi:InChI=1S/C11H10N2O4S2/c14-18(15)10-2-1-3-11(8-10)19(16,17)13-9-4-6-12-7-5-9/h1-8,18H,(H,12,13)
定義日:2022-09-29
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:3-(dioxo-lambda~6~-sulfanyl)-N-(pyridin-4-yl)benzene-1-sulfonamide
WN3
WN3
表記:3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide
組成式:C10 H9 N3 O4 S2
SMILES:O=S(=O)(Nc1cccnn1)c1cccc(c1)S(=O)=O
InChi:InChI=1S/C10H9N3O4S2/c14-18(15)8-3-1-4-9(7-8)19(16,17)13-10-5-2-6-11-12-10/h1-7,18H,(H,12,13)
定義日:2022-09-29
最終更新日:2025-04-04
公開日:2025-04-09
識別子（ID）:3-(dioxo-lambda~6~-sulfanyl)-N-(pyridazin-3-yl)benzene-1-sulfonamide
A1I67
A1I67
表記:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
組成式:C13 H26 N2 O5
SMILES:CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
InChi:InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1
定義日:2025-03-20
最終更新日:2025-04-03
公開日:2025-04-02
識別子（ID）:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid
TOE
TOE
表記:2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
組成式:C7 H16 O4
SMILES:OCCOCCOCCOC
InChi:InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
定義日:1999-07-08
最終更新日:2025-04-03
識別子（ID）:2-[2-(2-methoxyethoxy)ethoxy]ethanol
DCY
DCY
表記:D-CYSTEINE
組成式:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
定義日:1999-07-08
最終更新日:2025-04-03
識別子（ID）:D-cysteine
A1BVL
A1BVL
表記:5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
組成式:C17 H17 N7
SMILES:c1nc(ncc1)N1CCN(CC1)c1cc(cnn1)c1ccncc1
InChi:InChI=1S/C17H17N7/c1-4-19-17(20-5-1)24-10-8-23(9-11-24)16-12-15(13-21-22-16)14-2-6-18-7-3-14/h1-7,12-13H,8-11H2
定義日:2025-01-30
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
A1BXY
A1BXY
表記:prop-2-ynoic acid
組成式:C3 H2 O2
SMILES:C#CC(=O)O
InChi:InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
定義日:2025-02-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:prop-2-ynoic acid
A1BZP
A1BZP
表記:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
組成式:C12 H14 F N3 O2 S
SMILES:Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
InChi:InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
定義日:2025-03-11
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
A1BZQ
A1BZQ
表記:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
組成式:C11 H18 N2 O S
SMILES:Cc1nc(C)sc1C(C)NC(=O)C(C)C
InChi:InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)
定義日:2025-03-11
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
A1EAD
A1EAD
表記:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
組成式:C14 H16 N2 O4
SMILES:CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
InChi:InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
別名:SCH-900271
定義日:2024-08-06
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
A1EEN
A1EEN
表記:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
組成式:C25 H25 N3 O7
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O
InChi:InChI=1S/C25H25N3O7/c1-15(2)12-20(26-25(33)34-14-17-6-4-3-5-7-17)23(31)35-18-10-8-16(9-11-18)13-19-21(29)27-24(32)28-22(19)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,33)(H2,27,28,29,30,32)/t20-/m0/s1
定義日:2024-10-22
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
A1EFU
A1EFU
表記:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
組成式:C41 H58 O2
SMILES:COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3
別名:Spheroidenone
定義日:2024-11-15
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
A1EGQ
A1EGQ
表記:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
組成式:C23 H15 Cl F3 N7 O2
SMILES:Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
InChi:InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
A1EGR
A1EGR
表記:3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
組成式:C28 H25 Cl N8 O4
SMILES:COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
InChi:InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
A1EGS
A1EGS
表記:4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
組成式:C31 H20 Cl2 F2 N8 O3
SMILES:Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1
InChi:InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)
定義日:2024-12-02
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:4-[4-chloranyl-2-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
A1EKR
A1EKR
表記:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
組成式:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
定義日:2025-01-25
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
A1IUH
A1IUH
表記:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
組成式:C19 H22 N2 O2
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O
InChi:InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)
定義日:2024-11-19
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
A1IUY
A1IUY
表記:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
組成式:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
定義日:2024-11-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
表記:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
組成式:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
定義日:2024-11-21
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
A1AFU
A1AFU
表記:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
組成式:C20 H24 Br N3 O
SMILES:CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1
InChi:InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
A1AFV
A1AFV
表記:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
組成式:C12 H16 N2
SMILES:CN(C)CCc1c[NH]c2ccccc21
InChi:InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
A1AFX
A1AFX
表記:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
組成式:C22 H28 N2 O3
SMILES:COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC
InChi:InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
定義日:2024-02-26
最終更新日:2025-03-28
公開日:2025-04-02
識別子（ID）:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline

238582

件を2025-07-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon