Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
EKQ
EKQ
Name:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
Formula:C10 H16 N2 O8
SMILES:OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
Definition date:2018-03-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
FGJ
FGJ
Name:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
Formula:C15 H28 O5
SMILES:C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
InChi:InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
Definition date:2018-03-29
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
9GV
9GV
Name:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
Formula:C22 H20 F N5 O4 S
SMILES:c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
InChi:InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29)
Definition date:2017-05-10
Last modified:2018-05-11
Release date:2018-05-16
Identifier:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
9JA
9JA
Name:(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
Formula:C17 H18 B F3 N3 O6 S
SMILES:CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O
InChi:InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+
Definition date:2017-05-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
9JJ
9JJ
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C35 H37 B F3 N7 O17 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67
InChi:InChI=1S/C35H36BF3N7O17P2/c37-35(38,39)19-4-7-20(8-5-19)59-21-6-3-18-12-56-36(51,22(18)10-21)62-29-27(48)24(61-34(29)45-9-1-2-17(11-45)31(41)50)14-58-65(54,55)63-64(52,53)57-13-23-26(47)28(49)33(60-23)46-16-44-25-30(40)42-15-43-32(25)46/h1-11,15-16,23-24,26-29,33-34,47-49,51H,12-14H2,(H5-,40,41,42,43,50,52,53,54,55)/p+1/t23-,24-,26-,27-,28-,29-,33-,34-/m1/s1
Definition date:2017-05-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
9JM
9JM
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C36 H38 B N9 O18 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67
InChi:InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1
Definition date:2017-05-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
9K2
9K2
Name:1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:C17 H18 F N3
SMILES:CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C
InChi:InChI=1S/C17H18FN3/c1-11-8-13(18)5-6-14(11)12-4-7-16-15(9-12)17(20-19-16)10-21(2)3/h4-9H,10H2,1-3H3,(H,19,20)
Definition date:2017-05-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
9KZ
9KZ
Name:ethyl 2,4-dimethylquinoline-3-carboxylate
Formula:C14 H15 N O2
SMILES:CCOC(=O)c1c(C)nc2ccccc2c1C
InChi:InChI=1S/C14H15NO2/c1-4-17-14(16)13-9(2)11-7-5-6-8-12(11)15-10(13)3/h5-8H,4H2,1-3H3
Definition date:2017-05-31
Last modified:2018-05-11
Release date:2018-05-16
Identifier:ethyl 2,4-dimethylquinoline-3-carboxylate
9M2
9M2
Name:1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:C24 H28 F N5 O
SMILES:CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
InChi:InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)
Definition date:2017-06-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
9M8
9M8
Name:1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:C25 H30 F N5 O
SMILES:CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
InChi:InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3
Definition date:2017-06-07
Last modified:2018-05-11
Release date:2018-05-16
Identifier:1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
9RH
9RH
Name:2,2,2-trifluoromethyl acetophenone hydrate
Formula:C8 H7 F3 O2
SMILES:OC(O)(c1ccccc1)C(F)(F)F
InChi:InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H
Definition date:2017-07-03
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2,2,2-tris(fluoranyl)-1-phenyl-ethane-1,1-diol
LX3
LX3
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
Formula:C28 H42 O3
SMILES:CCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C28H42O3/c1-5-6-13-23(15-16-24-19-26(29)20-27(30)21(24)2)25-14-10-12-22(18-25)11-8-7-9-17-28(3,4)31/h10,12,14-16,18,26-27,29-31H,2,5-9,11,13,17,19-20H2,1,3-4H3/b23-15+,24-16-/t26-,27+/m1/s1
Definition date:2018-02-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
92K
92K
Name:Isatinic acid
Formula:C8 H7 N O3
SMILES:Nc1ccccc1C(=O)C(O)=O
InChi:InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)
Definition date:2017-04-08
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-(2-aminophenyl)-2-oxidanylidene-ethanoic acid
93T
93T
Name:3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
Formula:C17 H16 Br N3 O2
SMILES:Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
InChi:InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
Definition date:2017-04-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
95B
95B
Name:Azotochelin
Formula:C20 H22 N2 O8
SMILES:OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
InChi:InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1
Definition date:2017-04-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid
A6R
A6R
Name:arsenoplatin-1
Formula:C4 H8 As N2 O4 Pt
SMILES:CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1
InChi:InChI=1S/C4H8AsN2O4.Pt/c1-3(6)10-5(8,9)11-4(2)7
Definition date:2017-03-28
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3,7-dimethyl-1,1-bis(oxidanyl)-2,8-dioxa-4,6-diaza-1$l^{5}-arsa-5$l^{3}-platinabicyclo[3.3.0]octa-3,6-diene
BNC
BNC
Name:5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL
Formula:C23 H40 O3
SMILES:OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4
InChi:InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
Definition date:2001-12-12
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylpropyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (non-preferred name)
P95
P95
Name:~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
Formula:C16 H10 N6 O2 S2
SMILES:O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3
InChi:InChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)
Definition date:2017-07-10
Last modified:2018-05-11
Release date:2018-05-16
Identifier:~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
UHH
UHH
Name:(3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE
Formula:C24 H39 N O4
SMILES:O=C(N)CCC(C3CCC2C1C(O)CC4CC(O)C=CC4(C)C1CC(O)C23C)C
InChi:InChI=1S/C24H39NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h8-9,13-20,22,26-28H,4-7,10-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Definition date:2007-01-19
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide
CV8
CV8
Name:2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
Formula:C21 H30 N2 O5
SMILES:COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
InChi:InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+
Definition date:2017-12-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
B2W
B2W
Name:5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
Formula:C6 H7 F3 N2
SMILES:FC(F)(F)C1=NCCNC=C1
InChi:InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
Definition date:2017-09-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
B9N
B9N
Name:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
Formula:C24 H22 O7 S
SMILES:COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:2017-09-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
B9Z
B9Z
Name:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
Formula:C24 H22 O5 S
SMILES:COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
InChi:InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:2017-09-28
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
CZK
CZK
Name:(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:C22 H31 N3 O4
SMILES:COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
InChi:InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
CZQ
CZQ
Name:2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
Formula:C21 H28 F2 N2 O5
SMILES:C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2
InChi:InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone

226707

數據於2024-10-30公開中

PDB statisticsPDBj update infoContact PDBjnumon