Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
N51
N51
Name:4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
Formula:C31 H29 N7 O2
SMILES:N(C([C@H]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(ncn2)c4cnc3c4cccc3)ccc5
InChi:InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
Definition date:2019-05-02
Last modified:2020-04-24
Release date:2020-04-29
Identifier:4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
LRW
LRW
Name:(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:C10 H7 F3 O2
SMILES:OC(=O)C=Cc1cccc(c1)C(F)(F)F
InChi:InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
Definition date:2019-09-03
Last modified:2020-04-17
Release date:2020-04-22
Identifier:(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
KMQ
KMQ
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C19 H29 N5 O14 P2
SMILES:CC=CCO[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
InChi:InChI=1S/C19H29N5O14P2/c1-2-3-4-33-15-13(26)10(37-19(15)28)6-35-40(31,32)38-39(29,30)34-5-9-12(25)14(27)18(36-9)24-8-23-11-16(20)21-7-22-17(11)24/h2-3,7-10,12-15,18-19,25-28H,4-6H2,1H3,(H,29,30)(H,31,32)(H2,20,21,22)/b3-2+/t9-,10-,12-,13-,14-,15-,18-,19+/m1/s1
Definition date:2019-06-08
Last modified:2020-04-10
Release date:2020-04-15
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
AYR
AYR
Name:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
Formula:C17 H19 N O3
SMILES:C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
InChi:InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
Definition date:2018-12-13
Last modified:2020-04-10
Release date:2020-04-15
Identifier:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
OSN
OSN
Name:(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Formula:C25 H31 N3 O2
SMILES:COc1ccc2CCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
InChi:InChI=1S/C25H31N3O2/c1-18-16-24(29)27-22-11-6-9-20(25(22)26-18)8-4-3-5-14-28-15-7-10-19-12-13-21(30-2)17-23(19)28/h4,6,8-9,11-13,17-18,26H,3,5,7,10,14-16H2,1-2H3,(H,27,29)/b8-4+/t18-/m1/s1
Definition date:2020-04-01
Last modified:2020-04-10
Release date:2020-04-15
Identifier:(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
C3L
C3L
Name:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
Definition date:2019-04-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
JWQ
JWQ
Name:(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:C14 H9 F3 N4 O3 S
SMILES:COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
InChi:InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
Definition date:2019-04-09
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
JYZ
JYZ
Name:(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:C17 H14 N2 O4
SMILES:COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O
InChi:InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
Definition date:2019-04-11
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
K0N
K0N
Name:(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:C17 H18 N4 O3 S
SMILES:COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
InChi:InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
Definition date:2019-04-11
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
K0Z
K0Z
Name:(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:C13 H9 Br N4 O3 S
SMILES:COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn2
InChi:InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
Definition date:2019-04-14
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
K1B
K1B
Name:(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Formula:C12 H6 Br N5 O4 S
SMILES:Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
InChi:InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
Definition date:2019-04-15
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
5U0
5U0
Name:s-farnesyl-l-cysteine methyl ester
Formula:C19 H33 N O2 S
SMILES:COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Definition date:2015-12-02
Last modified:2020-04-03
Release date:2020-04-08
Identifier:methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate
C1U
C1U
Name:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
Definition date:2019-04-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
R1V
R1V
Name:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
Formula:C15 H25 N O4
SMILES:CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(=O)O
InChi:InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1
Definition date:2020-01-23
Last modified:2020-04-03
Release date:2020-04-08
Identifier:N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
R7V
R7V
Name:(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
Formula:C30 H29 F8 N O5 S
SMILES:c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F
InChi:InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
Definition date:2020-02-06
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
L7N
L7N
Name:(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
Formula:C11 H15 N3 O7 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][CH]2CONC2=O)c1O
InChi:InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2-3,9,15H,4-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/b13-3+/t9-/m1/s1
Definition date:2019-07-26
Last modified:2020-03-27
Release date:2020-04-01
Identifier:(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
M8G
M8G
Name:N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
Formula:C22 H18 N2 O4
SMILES:c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3C=CC(=O)NO)=O
InChi:InChI=1S/C22H18N2O4/c25-21(24-27)15-14-16-8-4-6-12-19(16)23-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-15,27H,(H,23,26)(H,24,25)/b15-14+
Definition date:2019-03-27
Last modified:2020-03-27
Release date:2020-04-01
Identifier:N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
N5H
N5H
Name:(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
Formula:C30 H48 N2 O7
SMILES:C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
InChi:InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7+,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
Definition date:2019-11-12
Last modified:2020-03-27
Release date:2020-04-01
Identifier:(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
M7Y
M7Y
Name:(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
Formula:C19 H25 N3 O3
SMILES:c1(c([C@H]=CC(=O)NO)cccc1)N3C(CN(C2CCCC2)C3=O)(C)C
InChi:InChI=1S/C19H25N3O3/c1-19(2)13-21(15-8-4-5-9-15)18(24)22(19)16-10-6-3-7-14(16)11-12-17(23)20-25/h3,6-7,10-12,15,25H,4-5,8-9,13H2,1-2H3,(H,20,23)/b12-11+
Definition date:2019-03-27
Last modified:2020-03-27
Release date:2020-04-01
Identifier:(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
R0M
R0M
Name:(2E,4E)-hepta-2,4-dienoic acid
Formula:C7 H10 O2
SMILES:[C@H](C=CCC)=[C@H]C(=O)O
InChi:InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h3-6H,2H2,1H3,(H,8,9)/b4-3+,6-5+
Definition date:2020-01-21
Last modified:2020-03-13
Release date:2020-03-18
Identifier:(2E,4E)-hepta-2,4-dienoic acid
LMH
LMH
Name:glucosyl-dolichol phosphate
Formula:C31 H55 O9 P
SMILES:C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15-,25-17-/t26-,27+,28+,29-,30+,31-/m0/s1
Definition date:2019-08-25
Last modified:2020-03-06
Release date:2020-03-11
Identifier:[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
PKS
PKS
Name:2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
Formula:C24 H35 N O3
SMILES:CC(C(O)C(C)=[C@H]C)C=C(C=CCC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C
InChi:InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
Definition date:2019-08-15
Last modified:2020-03-06
Release date:2020-03-11
Identifier:2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
OYD
OYD
Name:6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
Formula:C12 H20 N4 O3
SMILES:C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O
InChi:InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+
Definition date:2019-07-18
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
OYG
OYG
Name:6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
Formula:C9 H10 N2 O3
SMILES:N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
InChi:InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+
Definition date:2019-07-18
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
OYV
OYV
Name:1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol
Formula:C14 H20 N2 O7
SMILES:C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C
InChi:InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1
Definition date:2019-07-19
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon