Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
0GX
0GX
表記:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
組成式:C23 H28 Br F N2 O2 S
SMILES:Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
InChi:InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
定義日:2012-01-13
最終更新日:2012-03-09
識別子（ID）:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
0H2
0H2
表記:[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
組成式:C20 H19 N3 O2 Ru S4
SMILES:O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N=C=S)S4CCS6CCS5CC4
InChi:InChI=1S/C13H7N2O2.C6H12S3.CNS.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11
定義日:2012-01-17
最終更新日:2012-03-09
識別子（ID）:[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
0LX
0LX
表記:(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
組成式:C22 H28 F2 N2 O3
SMILES:Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2
InChi:InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
定義日:2012-02-25
最終更新日:2012-03-09
識別子（ID）:(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
A3N
A3N
表記:5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
組成式:C13 H16 N6 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
InChi:InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
定義日:2012-01-05
最終更新日:2012-03-09
識別子（ID）:5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
5CI
5CI
表記:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
組成式:C16 H19 Br N6 O9
SMILES:O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
InChi:InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
定義日:2012-01-06
最終更新日:2012-03-09
識別子（ID）:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
C4Q
C4Q
表記:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
組成式:C18 H27 N5
SMILES:n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3
InChi:InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2
定義日:2012-01-24
最終更新日:2012-03-09
識別子（ID）:4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
C88
C88
表記:3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C19 H24 N6 O
SMILES:n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
InChi:InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)
定義日:2011-12-23
最終更新日:2012-03-09
識別子（ID）:3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CXW
CXW
表記:2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
組成式:C20 H28 N4 O2
SMILES:O(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
DXW
DXW
表記:6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C18 H26 N4 O2
SMILES:n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C
InChi:InChI=1S/C18H26N4O2/c1-13-7-15(22-18(19)8-13)9-14-10-21-12-17(14)24-6-4-20-11-16-3-2-5-23-16/h2-3,5,7-8,14,17,20-21H,4,6,9-12H2,1H3,(H2,19,22)/t14-,17+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
AOC
AOC
表記:5'-O-prop-2-yn-1-yladenosine
組成式:C13 H15 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N
InChi:InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
定義日:2012-01-05
最終更新日:2012-03-09
識別子（ID）:5'-O-prop-2-yn-1-yladenosine
I76
I76
表記:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C25 H22 Cl N5 O
SMILES:Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
InChi:InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
定義日:2011-12-23
最終更新日:2012-03-09
識別子（ID）:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
AXW
AXW
表記:6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C20 H27 F N4 O
SMILES:Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
定義日:2011-10-18
最終更新日:2012-03-09
識別子（ID）:6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
B5A
B5A
表記:1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C11 H16 N6
SMILES:n1c(c2c(nc1)n(nc2)CC3CCNCC3)N
InChi:InChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)
定義日:2011-12-22
最終更新日:2012-03-09
識別子（ID）:1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
B6A
B6A
表記:[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
組成式:C20 H22 N4 O
SMILES:O=C(c1ccc2nc(N)n(c2c1)CC3CCNCC3)c4ccccc4
InChi:InChI=1S/C20H22N4O/c21-20-23-17-7-6-16(19(25)15-4-2-1-3-5-15)12-18(17)24(20)13-14-8-10-22-11-9-14/h1-7,12,14,22H,8-11,13H2,(H2,21,23)
定義日:2011-12-22
最終更新日:2012-03-09
識別子（ID）:[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
UPN
UPN
表記:2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid
組成式:C20 H29 N3 O19 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=C)C(=O)O)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14+,15-,16-,17-,19-/m1/s1
定義日:2011-08-01
最終更新日:2012-03-02
識別子（ID）:2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid (non-preferred name)
02P
02P
表記:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
組成式:C21 H26 Cl N4 O2
SMILES:O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
定義日:2011-03-18
最終更新日:2012-03-02
識別子（ID）:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
UWN
UWN
表記:[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
組成式:C32 H43 N5 O2
SMILES:O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
InChi:InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
定義日:2011-12-05
最終更新日:2012-03-02
識別子（ID）:[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
SVS
SVS
表記:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
組成式:C18 H22 N6 O6 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
定義日:2011-04-12
最終更新日:2012-03-02
識別子（ID）:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
0L8
0L8
表記:2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
組成式:C17 H13 Br O3
SMILES:Brc1cc(cc(c1c2ccc(O)cc2)c3ccoc3)CO
InChi:InChI=1S/C17H13BrO3/c18-16-8-11(9-19)7-15(13-5-6-21-10-13)17(16)12-1-3-14(20)4-2-12/h1-8,10,19-20H,9H2
定義日:2012-02-10
最終更新日:2012-03-02
識別子（ID）:2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
MD3
MD3
表記:N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
組成式:C16 H15 N O5 S
SMILES:O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
InChi:InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
定義日:2011-08-11
最終更新日:2012-03-02
識別子（ID）:N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
MD5
MD5
表記:N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
組成式:C12 H12 N2 O7 S
SMILES:O=[N+]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O)O
InChi:InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
定義日:2011-08-11
最終更新日:2012-03-02
識別子（ID）:N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
MD6
MD6
表記:N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
組成式:C8 H8 N2 O4
SMILES:O=C(c1ncccc1O)NCC(=O)O
InChi:InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
定義日:2011-08-11
最終更新日:2012-03-02
識別子（ID）:N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
EPZ
EPZ
表記:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid
組成式:C20 H31 N3 O19 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
定義日:2011-07-12
最終更新日:2012-03-02
識別子（ID）:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)
BPU
BPU
表記:7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
組成式:C11 H7 Br N2 O
SMILES:Brc1cc2c(cc1)n3c(C(=O)N2)ccc3
InChi:InChI=1S/C11H7BrN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h1-6H,(H,13,15)
定義日:2010-09-30
最終更新日:2012-02-27
識別子（ID）:7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
049
049
表記:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
組成式:C14 H19 N O3
SMILES:O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
InChi:InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
定義日:2011-11-18
最終更新日:2012-02-24
識別子（ID）:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon