Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
0VT
0VT
Name:6-methylhept-5-en-2-one
Formula:C8 H14 O
SMILES:O=C(C)CCC=C(/C)C
InChi:InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Synonyms:6-methyl-5-hepten-2-one
Definition date:2012-07-13
Last modified:2021-03-01
Release date:2012-12-28
Identifier:6-methylhept-5-en-2-one
0W3
0W3
Name:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
Formula:C41 H72 O9
SMILES:O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=CC(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
InChi:InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
Synonyms:Ionomycin
Definition date:2012-07-17
Last modified:2021-03-01
Release date:2013-03-20
Identifier:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
0WM
0WM
Name:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Formula:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
Synonyms:Afatinib
Definition date:2012-07-26
Last modified:2021-03-01
Release date:2012-08-24
Identifier:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
E6R
E6R
Name:1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
Formula:C22 H21 F3 N2 O4 S
SMILES:Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
InChi:InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
Synonyms:esaxerenone
Definition date:2019-11-06
Last modified:2021-03-01
Release date:2020-02-12
Identifier:1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
E7C
E7C
Name:methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
Formula:C24 H24 O7
SMILES:COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
InChi:InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
Synonyms:Butyrolactone I
Definition date:2019-11-07
Last modified:2021-03-01
Release date:2020-09-16
Identifier:methyl (2~{R})-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
0XE
0XE
Name:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Formula:C21 H18 O11
SMILES:O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChi:InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Synonyms:Baicalin
Definition date:2012-09-14
Last modified:2021-03-01
Release date:2012-11-23
Identifier:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
0XR
0XR
Name:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:C11 H12 O4
SMILES:O=C(OCC)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
Synonyms:ethyl caffeate
Definition date:2012-08-31
Last modified:2021-03-01
Release date:2012-10-19
Identifier:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
0YR
0YR
Name:(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
Formula:C5 H11 N O6
SMILES:O=C(NO)C(O)C(O)C(O)CO
InChi:InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1
Synonyms:D-ribonohydroxamate
Definition date:2012-09-17
Last modified:2021-03-01
Release date:2012-10-26
Identifier:(2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name)
0YS
0YS
Name:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
Formula:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
Synonyms:(-)-kaitocephalin
Definition date:2012-09-17
Last modified:2021-03-01
Release date:2012-10-12
Identifier:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
0Z0
0Z0
Name:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Formula:C21 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
InChi:InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
Synonyms:TFAP
Definition date:2008-07-30
Last modified:2021-03-01
Identifier:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0Z2
0Z2
Name:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Formula:C18 H21 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
InChi:InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
Synonyms:TFLA
Definition date:2008-07-30
Last modified:2021-03-01
Identifier:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0ZI
0ZI
Name:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
Formula:C25 H39 N6 O3 S
SMILES:O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1
Synonyms:DAPA
Definition date:2008-08-05
Last modified:2021-03-01
Identifier:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
104
104
Name:N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
Formula:C6 H18 N4
SMILES:NCCNCCNCCN
InChi:InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
Synonyms:TRIENTINE
Definition date:1999-12-09
Last modified:2021-03-01
Identifier:N,N'-bis(2-aminoethyl)ethane-1,2-diamine
10B
10B
Name:N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid
Formula:C17 H20 N2 O5 S
SMILES:O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
Synonyms:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
Definition date:2012-09-18
Last modified:2021-03-01
Release date:2013-04-24
Identifier:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
EAD
EAD
Name:{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:C29 H36 N8 O15 P2
SMILES:CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C29H36N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,15,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H2,31,43)(H,44,45)(H,46,47)(H2,30,33,34)/t15-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1
Synonyms:2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
Definition date:2006-06-14
Last modified:2021-03-01
Identifier:[[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-ethylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
EAL
EAL
Name:1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE
Formula:C18 H24 N2 O5
SMILES:O=C(O)C2N(C(=O)C(NC(C(=O)O)CCc1ccccc1)C)CCC2
InChi:InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
Synonyms:ENALAPRILAT INHIBITOR
Definition date:2004-03-11
Last modified:2021-03-01
Identifier:N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline
10T
10T
Name:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
Formula:C19 H24 N2 O2
SMILES:O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
InChi:InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
Synonyms:TAK-986
Definition date:2010-08-06
Last modified:2021-03-01
Identifier:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
10U
10U
Name:(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
Formula:C20 H29 N5 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3
InChi:InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
Synonyms:(2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
Definition date:2007-12-04
Last modified:2021-03-01
Identifier:N-cyclopentylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
EAX
EAX
Name:(2R,3R)-2,3,4-trihydroxybutanoic acid
Formula:C4 H8 O5
SMILES:O=C(O)C(O)C(O)CO
InChi:InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1
Synonyms:erythronic acid
Definition date:2014-04-07
Last modified:2021-03-01
Release date:2014-05-07
Identifier:(2R,3R)-2,3,4-trihydroxybutanoic acid
EB4
EB4
Name:N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
Formula:C30 H27 N3 O15
SMILES:O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O
InChi:InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
Synonyms:Enterobactin
Definition date:2008-04-08
Last modified:2021-03-01
Identifier:N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
11C
11C
Name:(2R)-2-aminohexanedioic acid
Formula:C6 H11 N O4
SMILES:O=C(O)C(N)CCCC(=O)O
InChi:InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1
Synonyms:D-2-aminoadipate
Definition date:2010-12-09
Last modified:2021-03-01
Identifier:(2R)-2-aminohexanedioic acid
11X
11X
Name:N-(pyridin-3-ylmethyl)aniline
Formula:C12 H12 N2
SMILES:n1cccc(c1)CNc2ccccc2
InChi:InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
Synonyms:PHENYL-PYRIDIN-3-YLMETHYL-AMINE
Definition date:2008-09-18
Last modified:2021-03-01
Identifier:N-(pyridin-3-ylmethyl)aniline
ECB
ECB
Name:1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:C23 H38 O4
SMILES:CCCCCC=C/CC=C/C[C@H]=[C@H]C[C@H]=[C@H]CCCC(=O)OC(CO)CO
InChi:InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
Synonyms:2-arachidonoylglycerol
Definition date:2017-12-07
Last modified:2021-03-01
Release date:2018-12-12
Identifier:1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
ECL
ECL
Name:1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Formula:C18 H15 Cl3 N2 O
SMILES:Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3
InChi:InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1
Synonyms:R-Econazole
Definition date:2010-02-16
Last modified:2021-03-01
Identifier:1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
12P
12P
Name:DODECAETHYLENE GLYCOL
Formula:C24 H50 O13
SMILES:O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
Synonyms:POLYETHYLENE GLYCOL PEG400
Definition date:2004-06-15
Last modified:2021-03-01
Identifier:3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol

245011

数据于2025-11-19公开中

PDB statisticsPDBj update infoContact PDBjnumon