Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
XV4
XV4
Name:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C23 H32 N4 O5
SMILES:C3(C(CC(NC(C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)CO)CCN3)=O
InChi:InChI=1S/C23H32N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,26,28H,7-10,12H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1
Definition date:2021-01-14
Last modified:2021-07-02
Release date:2021-07-07
Identifier:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
WFJ
WFJ
Name:1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
Formula:C22 H30 N6 O3
SMILES:CCc1c(c(N)nc(n1)N)OCC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O
InChi:InChI=1S/C22H30N6O3/c1-2-16-19(20(23)26-22(24)25-16)31-13-14-11-28(12-14)18-6-4-3-5-17(18)27-9-7-15(8-10-27)21(29)30/h3-6,14-15H,2,7-13H2,1H3,(H,29,30)(H4,23,24,25,26)
Definition date:2020-10-26
Last modified:2021-07-02
Release date:2021-07-07
Identifier:1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
YUS
YUS
Name:N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
Formula:C21 H20 N2 O3
SMILES:COc1cc(ccc1OC)C=NNC(=O)Cc1cccc2ccccc21
InChi:InChI=1S/C21H20N2O3/c1-25-19-11-10-15(12-20(19)26-2)14-22-23-21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3,(H,23,24)/b22-14+
Definition date:2021-04-01
Last modified:2021-07-02
Release date:2021-07-07
Identifier:N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
YUV
YUV
Name:(25R)-14beta,17beta-spirost-5-en-3beta-ol
Formula:C27 H42 O3
SMILES:CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2
InChi:InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Definition date:2021-04-01
Last modified:2021-07-02
Release date:2021-07-07
Identifier:(25R)-14beta,17beta-spirost-5-en-3beta-ol
YUY
YUY
Name:(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:C44 H72 O15
SMILES:OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
InChi:InChI=1S/C44H72O15/c1-22-7-13-44(55-20-22)23(2)33-30(59-44)16-29-27-6-5-25-15-26(8-11-42(25,3)28(27)9-12-43(29,33)4)53-14-10-24(17-45)21-54-40-38(52)36(50)39(32(19-47)57-40)58-41-37(51)35(49)34(48)31(18-46)56-41/h5,22-24,26-41,45-52H,6-21H2,1-4H3/t22-,23+,24-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-/m1/s1
Definition date:2021-04-01
Last modified:2021-07-02
Release date:2021-07-07
Identifier:(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
HNO
HNO
Name:N-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
Formula:C12 H13 Cl2 N3
SMILES:CC(C)(C)Nc1cnc2cc(Cl)c(Cl)cc2n1
InChi:InChI=1S/C12H13Cl2N3/c1-12(2,3)17-11-6-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,1-3H3,(H,16,17)
Definition date:2021-01-20
Last modified:2021-07-02
Release date:2021-07-07
Identifier:~{N}-~{tert}-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
BKL
BKL
Name:(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
Formula:C28 H37 Cl N2 O8
SMILES:C2C(N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(C4(NC(OC(C(C3C(C)(C2O)O3)C)C4)=O)O)OC)C)C)=O
InChi:InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21-,22+,25-,27-,28-/m0/s1
Definition date:2019-02-13
Last modified:2021-07-02
Release date:2021-07-07
Identifier:(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
BKX
BKX
Name:(1S,2R,3R,5R,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name)
Formula:C36 H50 Cl N3 O10 S2
SMILES:c42cc(c(Cl)c(N(C)C(CC(C1(C)C(O1)C(C)C3CC(C(OC)C=CC=C(C)C2)(NC(=O)O3)O)OC(C(C)N(C)C(=O)CCSSC)=O)=O)c4)OC
InChi:InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22+,26+,27-,28-,32-,35-,36+/m1/s1
Definition date:2019-02-20
Last modified:2021-07-02
Release date:2021-07-07
Identifier:(1S,2R,3R,5R,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name)
G2X
G2X
Name:6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:C18 H18 Cl F5 N6 O
SMILES:CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
InChi:InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
Definition date:2020-07-21
Last modified:2021-07-02
Release date:2021-07-07
Identifier:6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
G3L
G3L
Name:Nomilin
Formula:C28 H34 O9
SMILES:CC(=O)O[CH]1CC(=O)OC(C)(C)[CH]2CC(=O)[C]3(C)[CH](CC[C]4(C)[CH](OC(=O)[CH]5O[C]345)c6cocc6)[C]12C
InChi:InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
Synonyms:[(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
Definition date:2020-07-21
Last modified:2021-07-02
Release date:2021-07-07
T4Q
T4Q
Name:2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide
Formula:C17 H16 N2 O S2
SMILES:SCCCNC(=O)c1ccccc1Sc2ccccc2C#N
InChi:InChI=1S/C17H16N2OS2/c18-12-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)17(20)19-10-5-11-21/h1-4,6-9,21H,5,10-11H2,(H,19,20)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide
T4W
T4W
Name:2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide
Formula:C16 H14 N2 O S2
SMILES:SCCNC(=O)c1ccccc1Sc2ccccc2C#N
InChi:InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide
T4Z
T4Z
Name:2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide
Formula:C11 H14 Cl N O S2
SMILES:SCCCNC(=O)CSc1ccc(Cl)cc1
InChi:InChI=1S/C11H14ClNOS2/c12-9-2-4-10(5-3-9)16-8-11(14)13-6-1-7-15/h2-5,15H,1,6-8H2,(H,13,14)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide
T5N
T5N
Name:2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H16 Br N O2 S
SMILES:CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS
InChi:InChI=1S/C12H16BrNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5Q
T5Q
Name:2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H15 F2 N O2 S
SMILES:CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
InChi:InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5T
T5T
Name:2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H16 F N O2 S
SMILES:CC(C)(Oc1ccc(F)cc1)C(=O)NCCS
InChi:InChI=1S/C12H16FNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5W
T5W
Name:2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H15 Cl2 N O2 S
SMILES:CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
InChi:InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5Z
T5Z
Name:2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C13 H18 Br N O3 S
SMILES:COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br
InChi:InChI=1S/C13H18BrNO3S/c1-13(2,12(16)15-6-7-19)18-9-4-5-10(14)11(8-9)17-3/h4-5,8,19H,6-7H2,1-3H3,(H,15,16)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T6H
T6H
Name:2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H17 N O2 S
SMILES:CC(C)(Oc1ccccc1)C(=O)NCCS
InChi:InChI=1S/C12H17NO2S/c1-12(2,11(14)13-8-9-16)15-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H,13,14)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
T6N
T6N
Name:2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
Formula:C13 H19 N O2 S
SMILES:Cc1ccc(OC(C)(C)C(=O)NCCS)cc1
InChi:InChI=1S/C13H19NO2S/c1-10-4-6-11(7-5-10)16-13(2,3)12(15)14-8-9-17/h4-7,17H,8-9H2,1-3H3,(H,14,15)
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
T6W
T6W
Name:2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:C12 H16 Cl N2 O4 S
SMILES:CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS
InChi:InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2-,14,16,17,18,20)/p+1
Definition date:2020-12-15
Last modified:2021-07-02
Release date:2021-07-07
Identifier:[3-chloranyl-4-[2-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)propan-2-yl]oxy-phenyl]-oxidanyl-oxidanylidene-azanium
TVT
TVT
Name:2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile
Formula:C14 H16 F3 N7
SMILES:CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
InChi:InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
Synonyms:2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
Definition date:2021-01-14
Last modified:2021-07-02
Release date:2021-07-07
Identifier:2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
TW2
TW2
Name:4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:C15 H13 F N6
SMILES:Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13
InChi:InChI=1S/C15H13FN6/c1-22-14(19-7-9-4-2-3-5-11(9)16)10(6-17)12-13(18)20-8-21-15(12)22/h2-5,8,19H,7H2,1H3,(H2,18,20,21)
Synonyms:4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Definition date:2021-01-14
Last modified:2021-07-02
Release date:2021-07-07
Identifier:4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
TWH
TWH
Name:4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:C13 H16 N6
SMILES:C[CH]1CCCN1c2n(C)c3ncnc(N)c3c2C#N
InChi:InChI=1S/C13H16N6/c1-8-4-3-5-19(8)13-9(6-14)10-11(15)16-7-17-12(10)18(13)2/h7-8H,3-5H2,1-2H3,(H2,15,16,17)/t8-/m1/s1
Synonyms:4-azanyl-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Definition date:2021-01-14
Last modified:2021-07-02
Release date:2021-07-07
Identifier:4-azanyl-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
TWK
TWK
Name:4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:C14 H9 F2 N5
SMILES:Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F
InChi:InChI=1S/C14H9F2N5/c1-21-12(7-3-2-4-9(15)11(7)16)8(5-17)10-13(18)19-6-20-14(10)21/h2-4,6H,1H3,(H2,18,19,20)
Synonyms:4-azanyl-6-[2,3-bis(fluoranyl)phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Definition date:2021-01-14
Last modified:2021-07-02
Release date:2021-07-07
Identifier:4-azanyl-6-[2,3-bis(fluoranyl)phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon