Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
GS8
GS8
Name:S-Hydroxy-Glutathione
Formula:C10 H17 N3 O7 S
SMILES:O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CSO
InChi:InChI=1S/C10H17N3O7S/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Definition date:2013-12-04
Last modified:2014-12-12
Release date:2014-12-17
Identifier:L-gamma-glutamyl-S-hydroxy-L-cysteinylglycine
E91
E91
Name:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Formula:C21 H14 N2 O2
SMILES:O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3
InChi:InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
Definition date:2014-10-20
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
1T8
1T8
Name:methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Formula:C41 H54 N6 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc2ccc(c1cccnc1)cc2)CCCC4(O)C(=O)NC(C(=O)NCC=CCc3ccc(cc3)C4)C(C)C)C(C)(C)C
InChi:InChI=1S/C41H54N6O6/c1-28(2)34-36(48)43-23-8-7-11-29-13-15-30(16-14-29)25-41(52,38(50)44-34)21-10-24-47(46-37(49)35(40(3,4)5)45-39(51)53-6)27-31-17-19-32(20-18-31)33-12-9-22-42-26-33/h7-9,12-20,22,26,28,34-35,52H,10-11,21,23-25,27H2,1-6H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/b8-7-/t34-,35+,41+/m0/s1
Definition date:2014-02-08
Last modified:2014-12-12
Release date:2014-12-17
Identifier:methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
35D
35D
Name:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
Formula:C27 H27 N5 O2
SMILES:O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
InChi:InChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
Definition date:2014-06-18
Last modified:2014-12-12
Release date:2014-12-17
Identifier:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
35E
35E
Name:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
Formula:C22 H25 N5 O2
SMILES:n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
InChi:InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
Definition date:2014-06-18
Last modified:2014-12-12
Release date:2014-12-17
Identifier:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
3DL
3DL
Name:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Formula:C17 H12 N2 O3
SMILES:O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3
InChi:InChI=1S/C17H12N2O3/c20-14-3-1-2-13(8-14)16-10-18-9-15(19-16)11-4-6-12(7-5-11)17(21)22/h1-10,20H,(H,21,22)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DV
3DV
Name:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Formula:C17 H13 N3 O3
SMILES:O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)c3
InChi:InChI=1S/C17H13N3O3/c18-16-15(10-4-6-11(7-5-10)17(22)23)20-14(9-19-16)12-2-1-3-13(21)8-12/h1-9,21H,(H2,18,19)(H,22,23)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DW
3DW
Name:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
Formula:C22 H21 N5 O2
SMILES:O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
3DX
3DX
Name:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
Formula:C22 H20 N6
SMILES:N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
3G6
3G6
Name:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
Formula:C22 H32 O3
SMILES:O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
InChi:InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1
Definition date:2014-08-14
Last modified:2014-12-12
Release date:2014-12-17
Identifier:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
3VC
3VC
Name:N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:C21 H16 F N7
SMILES:Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C
InChi:InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
Definition date:2014-11-12
Last modified:2014-12-12
Release date:2014-12-17
Identifier:N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
3VD
3VD
Name:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:C22 H16 Cl F N6
SMILES:Fc1cccc(c1)c2nc5c(cc2C(Nc4ncnc3c4ncn3)C)cccc5Cl
InChi:InChI=1S/C22H16ClFN6/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)16-9-14-5-3-7-17(23)19(14)30-18(16)13-4-2-6-15(24)8-13/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
Definition date:2014-11-12
Last modified:2014-12-12
Release date:2014-12-17
Identifier:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
3VE
3VE
Name:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:C22 H18 Cl N7
SMILES:Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
InChi:InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
Definition date:2014-11-12
Last modified:2014-12-12
Release date:2014-12-17
Identifier:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Y22
Y22
Name:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
Formula:C18 H11 F6 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F
InChi:InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
Definition date:2014-04-02
Last modified:2014-12-05
Release date:2014-12-10
Identifier:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
4NO
4NO
Name:4-nitro-2-phosphonobenzoic acid
Formula:C7 H6 N O7 P
SMILES:[O-][N+](=O)c1cc(c(C(=O)O)cc1)P(=O)(O)O
InChi:InChI=1S/C7H6NO7P/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)
Definition date:2014-08-27
Last modified:2014-12-05
Release date:2014-12-10
Identifier:4-nitro-2-phosphonobenzoic acid
4QE
4QE
Name:6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
Formula:C19 H23 N5 O
SMILES:n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4
InChi:InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24)
Definition date:2013-11-19
Last modified:2014-12-05
Release date:2014-12-10
Identifier:6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
RG2
RG2
Name:3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C17 H11 Cl F3 N3 O2
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(Cl)cc3
InChi:InChI=1S/C17H11ClF3N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
R26
R26
Name:3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C18 H11 F3 N4 O2
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3
InChi:InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
R57
R57
Name:3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C18 H13 F4 N3 O3
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3
InChi:InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
R58
R58
Name:3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C19 H16 F3 N3 O3
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OCC)cc3
InChi:InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
G6T
G6T
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
Formula:C18 H22 N6 O3 S
SMILES:O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4
InChi:InChI=1S/C18H22N6O3S/c19-18-23-16-14(17(24-18)27-10-11-5-2-1-3-6-11)21-15(22-16)12-7-4-8-13(9-12)28(20,25)26/h4,7-9,11H,1-3,5-6,10H2,(H2,20,25,26)(H3,19,21,22,23,24)
Definition date:2013-11-20
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
75X
75X
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
Formula:C19 H23 N5 O2
SMILES:n2c(OCC1CCCCC1)c4c(nc2N)nc(c3cccc(O)c3C)n4
InChi:InChI=1S/C19H23N5O2/c1-11-13(8-5-9-14(11)25)16-21-15-17(22-16)23-19(20)24-18(15)26-10-12-6-3-2-4-7-12/h5,8-9,12,25H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)
Definition date:2013-12-17
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
9MW
9MW
Name:methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Formula:C43 H58 N6 O6
SMILES:O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C
InChi:InChI=1S/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1
Definition date:2014-01-31
Last modified:2014-12-05
Release date:2014-12-10
Identifier:methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CQE
CQE
Name:N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
Formula:C30 H28 F3 N5 O3 S2
SMILES:Fc1cc(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccnc(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F
InChi:InChI=1S/C30H28F3N5O3S2/c1-17(39)35-26-15-19(9-12-34-26)29-28(36-30(42-29)18-10-13-38(14-11-18)21-6-7-21)22-3-2-4-24(27(22)33)37-43(40,41)25-16-20(31)5-8-23(25)32/h2-5,8-9,12,15-16,18,21,37H,6-7,10-11,13-14H2,1H3,(H,34,35,39)
Definition date:2014-02-14
Last modified:2014-12-05
Release date:2014-12-10
Identifier:N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
1UA
1UA
Name:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:C15 H16 N2 O S
SMILES:O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
InChi:InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
Definition date:2013-06-05
Last modified:2014-12-05
Release date:2014-12-10
Identifier:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

232829

건을2025-03-12부터공개중

PDB statisticsPDBj update infoContact PDBjnumon