Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
TDR
TDR
Name:THYMINE
Formula:C5 H6 N2 O2
SMILES:O=C1C(=CNC(=O)N1)C
InChi:InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Definition date:1999-07-08
Last modified:2024-12-02
Identifier:5-methylpyrimidine-2,4(1H,3H)-dione
THM
THM
Name:THYMIDINE
Formula:C10 H14 N2 O5
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
InChi:InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Synonyms:DEOXYTHYMIDINE
Definition date:1999-07-08
Last modified:2024-12-02
Identifier:thymidine
A1D5Q
A1D5Q
Name:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate
Formula:C43 H81 O13 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38-,39-,40-,41+,42+,43+/m1/s1
Definition date:2024-01-30
Last modified:2024-11-29
Release date:2024-12-04
Identifier:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate
A1EAG
A1EAG
Name:8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
Formula:C16 H23 N3 O3 S
SMILES:O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
InChi:InChI=1S/C16H23N3O3S/c20-12-1-5-18(10-12)15-17-9-13(23-15)14(21)19-6-2-16(11-19)3-7-22-8-4-16/h9,12,20H,1-8,10-11H2/t12-/m0/s1
Definition date:2024-08-08
Last modified:2024-11-29
Release date:2024-12-04
Identifier:8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
A1EAU
A1EAU
Name:~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
Formula:C32 H46 N2 O16
SMILES:OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3cc(ccc3c2)C(=O)NCCOCCO[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C32H46N2O16/c35-15-21-23(37)25(39)27(41)31(49-21)47-11-9-45-7-5-33-29(43)19-3-1-17-13-20(4-2-18(17)14-19)30(44)34-6-8-46-10-12-48-32-28(42)26(40)24(38)22(16-36)50-32/h1-4,13-14,21-28,31-32,35-42H,5-12,15-16H2,(H,33,43)(H,34,44)/t21-,22-,23-,24-,25+,26+,27+,28+,31+,32+/m1/s1
Definition date:2024-08-19
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
A1EAV
A1EAV
Name:1,10-phenanthroline-2,9-dicarboxylic acid
Formula:C14 H8 N2 O4
SMILES:OC(=O)c1ccc2ccc3ccc(nc3c2n1)C(O)=O
InChi:InChI=1S/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)
Definition date:2024-08-19
Last modified:2024-11-29
Release date:2024-12-04
Identifier:1,10-phenanthroline-2,9-dicarboxylic acid
A1EAW
A1EAW
Name:~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide
Formula:C34 H46 N4 O16
SMILES:OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C34H46N4O16/c39-15-21-25(41)27(43)29(45)33(53-21)51-13-11-49-9-7-35-31(47)19-5-3-17-1-2-18-4-6-20(38-24(18)23(17)37-19)32(48)36-8-10-50-12-14-52-34-30(46)28(44)26(42)22(16-40)54-34/h1-6,21-22,25-30,33-34,39-46H,7-16H2,(H,35,47)(H,36,48)/t21-,22-,25-,26-,27+,28+,29+,30+,33+,34+/m1/s1
Synonyms:1,6-DI-O-PHOSPHONO-D-MANNITOL
Definition date:2024-08-19
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide
A1IKY
A1IKY
Name:~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide
Formula:C20 H26 N4 O4 S
SMILES:ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3
InChi:InChI=1S/C20H26N4O4S/c25-18(22-27)6-2-1-5-13-28-23-19(26)20-21-17(14-29-20)15-7-9-16(10-8-15)24-11-3-4-12-24/h7-10,14,27H,1-6,11-13H2,(H,22,25)(H,23,26)
Definition date:2024-08-14
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-2-carboxamide
A1IMY
A1IMY
Name:(1S,3S,4S)-N-[(2S)-1-azanylidene-3-[(3S)-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2R)-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
Formula:C26 H36 F5 N5 O4
SMILES:CC1(C)C[CH](C[CH](NC(=O)[CH]2[CH]3CC[CH](CC3(F)F)N2C(=O)[CH](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O)N1
InChi:InChI=1S/C26H36F5N5O4/c1-24(2)10-14(20(37)35-24)9-15(12-32)33-21(38)19-17-7-6-16(11-25(17,27)28)36(19)22(39)18(8-13-4-3-5-13)34-23(40)26(29,30)31/h12-19,32H,3-11H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16-,17-,18+,19-/m0/s1
Definition date:2024-08-28
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1~{S},3~{S},4~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2~{R})-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
A1IU4
A1IU4
Name:8-(carboxyamino)-4-oxidanyl-quinoline-2-carboxylic acid
Formula:C11 H8 N2 O5
SMILES:OC(=O)Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:InChI=1S/C11H8N2O5/c14-8-4-7(10(15)16)12-9-5(8)2-1-3-6(9)13-11(17)18/h1-4,13H,(H,12,14)(H,15,16)(H,17,18)
Definition date:2024-11-25
Last modified:2024-11-29
Release date:2024-12-04
Identifier:8-(carboxyamino)-4-oxidanyl-quinoline-2-carboxylic acid
YEI
YEI
Name:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
Formula:C22 H19 N3 O3
SMILES:CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
InChi:InChI=1S/C22H19N3O3/c1-14-20(13-28-24-14)16-6-7-19-17(11-16)8-9-25(22(19)27)12-15-4-3-5-18(10-15)21(26)23-2/h3-11,13H,12H2,1-2H3,(H,23,26)
Definition date:2023-11-30
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
A1AQR
A1AQR
Name:(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
Formula:C19 H21 Br N4 O
SMILES:CC(C)=C/C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C
InChi:InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
Definition date:2024-05-01
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
A1H0A
A1H0A
Name:4-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide
Formula:C9 H20 B N2 O5
SMILES:N[CH]1CN[C](CCCC[B-](O)(O)O)(C1)C(O)=O
InChi:InChI=1S/C9H20BN2O5/c11-7-5-9(8(13)14,12-6-7)3-1-2-4-10(15,16)17/h7,12,15-17H,1-6,11H2,(H,13,14)/q-1/t7-,9-/m1/s1
Definition date:2023-12-14
Last modified:2024-11-29
Release date:2024-12-04
Identifier:4-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide
A1H0B
A1H0B
Name:(2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid
Formula:C8 H16 B N O4
SMILES:OB(O)CCC[CH]1CCN[CH]1C(O)=O
InChi:InChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)/t6-,7+/m1/s1
Definition date:2023-12-14
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid
A1IED
A1IED
Name:6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
Formula:C22 H21 N5 O4
SMILES:NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4nc3O[CH]5CC[CH](O)CC5
InChi:InChI=1S/C22H21N5O4/c23-20(29)17-3-1-2-16(25-17)18-11-19(31-27-18)15-10-12-8-9-24-21(12)26-22(15)30-14-6-4-13(28)5-7-14/h1-3,8-11,13-14,28H,4-7H2,(H2,23,29)(H,24,26)
Definition date:2024-06-13
Last modified:2024-11-29
Release date:2024-12-04
Identifier:6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
A1BHX
A1BHX
Name:N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
Formula:C17 H21 N3 O4 S
SMILES:ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C(C)C
InChi:InChI=1S/C17H21N3O4S/c1-13(2)25(23,24)20(12-15-4-3-9-18-10-15)11-14-5-7-16(8-6-14)17(21)19-22/h3-10,13,22H,11-12H2,1-2H3,(H,19,21)
Definition date:2024-11-21
Last modified:2024-11-29
Release date:2024-12-04
Identifier:N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
A1BHY
A1BHY
Name:N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
Formula:C15 H17 N3 O4 S
SMILES:ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(C)(=O)=O
InChi:InChI=1S/C15H17N3O4S/c1-23(21,22)18(11-13-3-2-8-16-9-13)10-12-4-6-14(7-5-12)15(19)17-20/h2-9,20H,10-11H2,1H3,(H,17,19)
Definition date:2024-11-21
Last modified:2024-11-29
Release date:2024-12-04
Identifier:N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
A1LU9
A1LU9
Name:N-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide
Formula:C15 H14 N2 O4
SMILES:CC(=O)Nc1ccc(NC(=O)c2oc(cc2)C(C)=O)cc1
InChi:InChI=1S/C15H14N2O4/c1-9(18)13-7-8-14(21-13)15(20)17-12-5-3-11(4-6-12)16-10(2)19/h3-8H,1-2H3,(H,16,19)(H,17,20)
Definition date:2023-12-17
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide
A1LVA
A1LVA
Name:N-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide
Formula:C17 H19 Cl N2 O5 S2
SMILES:COc1ccc(C)cc1[S](=O)(=O)Nc2ccc(Cl)c(c2)N3CCC[S]3(=O)=O
InChi:InChI=1S/C17H19ClN2O5S2/c1-12-4-7-16(25-2)17(10-12)27(23,24)19-13-5-6-14(18)15(11-13)20-8-3-9-26(20,21)22/h4-7,10-11,19H,3,8-9H2,1-2H3
Definition date:2023-12-17
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide
A1LVV
A1LVV
Name:LL-D49194alpha1
Formula:C48 H66 O22
SMILES:CO[CH](O[CH]1C[C](C)(O)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)O1)[C]34O[CH]5[CH](O3)[C](OC)(Oc6c5c(C)cc7c(OC)c8[CH](C[CH](O)C(=O)c8c(O)c67)O[CH]9C[C](C)(O)[CH](OC(C)=O)[CH](C)O9)[C]4(C)O
InChi:InChI=1S/C48H66O22/c1-18-13-23-30(34(52)32-31(35(23)58-10)25(14-24(50)33(32)51)65-26-16-44(7,55)39(20(3)62-26)64-22(5)49)36-29(18)37-41-47(60-12,68-36)46(9,57)48(69-37,70-41)42(59-11)67-28-17-45(8,56)40(21(4)63-28)66-27-15-43(6,54)38(53)19(2)61-27/h13,19-21,24-28,37-42,50,52-57H,14-17H2,1-12H3/t19-,20-,21-,24-,25-,26-,27-,28-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-/m0/s1
Definition date:2024-01-09
Last modified:2024-11-29
Release date:2024-12-04
A1LVZ
A1LVZ
Name:[[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C12 H16 F I N3 O12 P3
SMILES:Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F
InChi:InChI=1S/C12H16FIN3O12P3/c1-5-8-6(14)2-17(11(8)16-4-15-5)12-9(13)10(18)7(27-12)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7,9-10,12,18H,3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9+,10-,12-/m1/s1
Definition date:2024-01-10
Last modified:2024-11-29
Release date:2024-12-04
Identifier:[[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
A1LYJ
A1LYJ
Name:(5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
Formula:C12 H12 N2 O3 S
SMILES:COc1cccc(C=C2SC(=N)NC2=O)c1OC
InChi:InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+
Definition date:2024-02-20
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(5~{E})-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
H2I
H2I
Name:~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide
Formula:C19 H15 N O6
SMILES:Oc1ccc(CNC(=O)C2=Cc3ccc(O)c(O)c3C(=O)C(=C2)O)cc1
InChi:InChI=1S/C19H15NO6/c21-13-4-1-10(2-5-13)9-20-19(26)12-7-11-3-6-14(22)17(24)16(11)18(25)15(23)8-12/h1-8,21-22,24H,9H2,(H,20,26)(H,23,25)
Definition date:2023-07-21
Last modified:2024-11-29
Release date:2024-12-04
Identifier:~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide
A1ACA
A1ACA
Name:5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
Formula:C12 H8 Br Cl N4 O
SMILES:Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1
InChi:InChI=1S/C12H8BrClN4O/c13-8-5-15-12(14)18-11(8)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18)
Definition date:2024-01-09
Last modified:2024-11-29
Release date:2024-12-04
Identifier:5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
A1ACV
A1ACV
Name:(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
Formula:C25 H27 N9
SMILES:Cn1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c3c2cc1
InChi:InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)/t17-,18-
Definition date:2024-01-16
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine

238582

数据于2025-07-09公开中

PDB statisticsPDBj update infoContact PDBjnumon