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
W33
W33
表記:5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
組成式:C18 H21 Cl N2 O3
SMILES:Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3
InChi:InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
別名:COMPOUND VII
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
9D9
9D9
表記:[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
組成式:C11 H15 F2 N4 O4 P
SMILES:OP(O)(=O)C(CCCCc1c2c(nc1)C(NC(=N2)N)=O)(F)F
InChi:InChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)
別名:DFPP-DG
定義日:2009-02-09
最終更新日:2021-03-01
識別子（ID）:[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
9E9
9E9
表記:5-chloro thiophene-2-carboxylic acid
組成式:C5 H3 Cl O2 S
SMILES:OC(=O)c1sc(Cl)cc1
InChi:InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
別名:5-chloranylthiophene-2-carboxylic acid
定義日:2018-03-21
最終更新日:2021-03-01
公開日:2018-10-10
識別子（ID）:5-chloranylthiophene-2-carboxylic acid
IAA
IAA
表記:({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID
組成式:C18 H13 N3 O4
SMILES:O=C(O)CON=C3/C4=CC=CCC4=N/C3=C1/C2=CC=CCC2=NC1=O
InChi:InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
別名:2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE
定義日:2005-03-23
最終更新日:2021-03-01
識別子（ID）:({[(2Z,3E)-2'-oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid
IAC
IAC
表記:1H-INDOL-3-YLACETIC ACID
組成式:C10 H9 N O2
SMILES:O=C(O)Cc2c1ccccc1nc2
InChi:InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
別名:INDOLE ACETIC ACID
定義日:2007-02-23
最終更新日:2021-03-01
識別子（ID）:1H-indol-3-ylacetic acid
IB2
IB2
表記:P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
組成式:C21 H29 N10 O14 P3 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48-/m1/s1
別名:ADO-P-CH2-P-PS-ADO
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid
9FR
9FR
表記:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
組成式:C25 H32 O5
SMILES:C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
InChi:InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
別名:Preandiloid B
定義日:2018-04-11
最終更新日:2021-03-01
公開日:2018-07-18
識別子（ID）:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
9FU
9FU
表記:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
組成式:C25 H30 O5
SMILES:C1(=O)C=CC2(C(C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C4O5)C)=O)C)C
InChi:InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
別名:Preandiloid C
定義日:2018-04-11
最終更新日:2021-03-01
公開日:2018-07-18
識別子（ID）:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
IBI
IBI
表記:N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
組成式:C34 H50 N8 O3
SMILES:O=C6N(c1c(nc(nc1)Nc2ccc(cc2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(C(C)C)C6CC)C
InChi:InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1
別名:Volasertib
定義日:2008-11-25
最終更新日:2021-03-01
識別子（ID）:N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
BFQ
BFQ
表記:IBANDRONATE
組成式:C9 H23 N O7 P2
SMILES:O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
InChi:InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
別名:[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
定義日:2006-01-11
最終更新日:2021-03-01
識別子（ID）:{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)
BFU
BFU
表記:1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
組成式:C18 H17 Br F N3 O3
SMILES:O=C(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
InChi:InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
別名:MSC204
定義日:2000-02-10
最終更新日:2021-03-01
識別子（ID）:1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
BGD
BGD
表記:N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE
組成式:C32 H34 F4 N4 O12 P2
SMILES:FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)c2ccccc2)CCC(=O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)P(=O)(O)O
InChi:InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
別名:4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
定義日:2002-05-16
最終更新日:2021-03-01
識別子（ID）:N-(phenylcarbonyl)-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
ICP
ICP
表記:2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE
組成式:C6 H7 N3
SMILES:[N@H]=C/1N=C(N=CC1=C)C
InChi:InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
別名:4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
定義日:2000-11-16
最終更新日:2021-03-01
識別子（ID）:(4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine
BGT
BGT
表記:TERT-BUTYL D-ALPHA-GLUTAMINATE
組成式:C9 H18 N2 O3
SMILES:O=C(OC(C)(C)C)C(N)CCC(=O)N
InChi:InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
別名:GLUTAMINE T-BUTYL ESTER
定義日:2005-07-29
最終更新日:2021-03-01
識別子（ID）:tert-butyl L-glutaminate
BGU
BGU
表記:2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C9 H8 N6 O
SMILES:O=C1c3c(N=C(N1)N)cc2nc(N)nc2c3
InChi:InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
別名:2-Amino-lin-Benzogunaine
定義日:2007-08-28
最終更新日:2021-03-01
識別子（ID）:2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
BGV
BGV
表記:(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
組成式:C17 H20 O5
SMILES:O=C1C=CC2C(CC3OC(=O)C(=C)C3C(OC(=O)C)C12C)C
InChi:InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
別名:bigelovin
定義日:2010-10-07
最終更新日:2021-03-01
識別子（ID）:(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
ID3
ID3
表記:(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
組成式:C13 H20 O
SMILES:O=C(C=CC1=C(C)CCCC1(C)C)C
InChi:InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
別名:beta-ionone
定義日:2010-10-12
最終更新日:2021-03-01
識別子（ID）:(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
IDD
IDD
表記:(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
組成式:C14 H16 N2 O4
SMILES:OC2c1nc(cn1C(C(O)C2O)CO)c3ccccc3
InChi:InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1
別名:GLUCO-PHENYLIMIDAZOLE
定義日:2002-05-22
最終更新日:2021-03-01
識別子（ID）:(5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
IDE
IDE
表記:(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
組成式:C15 H19 N3 O4
SMILES:OC2c1nc(cn1C(C(O)C2O)CO)CNc3ccccc3
InChi:InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
別名:ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
定義日:2005-05-11
最終更新日:2021-03-01
識別子（ID）:(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
BHL
BHL
表記:6-BROMOHEXAN-1-OL
組成式:C6 H13 Br O
SMILES:BrCCCCCCO
InChi:InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
別名:6-BROMOHEXANOL
定義日:2004-11-01
最終更新日:2021-03-01
識別子（ID）:6-bromohexan-1-ol
BHT
BHT
表記:N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
組成式:C37 H30 N3 O9 S3
SMILES:O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)C(=C4/C=C/C(=[NH+]c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6
InChi:InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1
別名:BLUE HT
定義日:2005-06-03
最終更新日:2021-03-01
識別子（ID）:N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium
BIA
BIA
表記:1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
組成式:C20 H20 F3 N3 O5
SMILES:[O-][N+](=O)c3c(O)c(O)cc(C(=O)CCN2CCN(c1cc(ccc1)C(F)(F)F)CC2)c3
InChi:InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
別名:BIA 3-335
定義日:2002-07-12
最終更新日:2021-03-01
識別子（ID）:1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
BIE
BIE
表記:(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
組成式:C13 H9 N O5
SMILES:[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
InChi:InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
別名:BIA 3-335
定義日:2006-04-26
最終更新日:2021-03-01
識別子（ID）:(3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone
BIG
BIG
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
組成式:C16 H25 N5 O S
SMILES:S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
別名:butylthio-DADMe-Immucillin A
定義日:2008-07-10
最終更新日:2021-03-01
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
BIV
BIV
表記:21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
組成式:C32 H54 O4
SMILES:OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
別名:GEMINI
定義日:2006-06-20
最終更新日:2021-03-01
識別子（ID）:(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)

238582

件を2025-07-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon