Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PUO
PUO
表記:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
組成式:C24 H24 Cl F N2 O3
SMILES:CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
InChi:InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1
定義日:2022-10-04
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
TW8
TW8
表記:4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
組成式:C15 H14 N2 O3 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
InChi:InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2
定義日:2021-01-14
最終更新日:2024-09-27
公開日:2021-09-15
識別子（ID）:4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
K46
K46
表記:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
組成式:C19 H20 F3 N3 O
SMILES:CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
定義日:2023-08-11
最終更新日:2024-09-27
公開日:2023-10-04
識別子（ID）:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
I1W
I1W
表記:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide
組成式:C33 H48 N6 O5 S
SMILES:CC(C)(C)N([2H])C(=O)N([2H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN([2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C33H48N6O5S/c1-31(2,3)25(37-30(44)38-32(4,5)6)29(43)39-16-18-22(33(18,7)8)23(39)27(42)35-20(15-17-13-14-34-26(17)41)24(40)28-36-19-11-9-10-12-21(19)45-28/h9-12,17-18,20,22-25,40H,13-16H2,1-8H3,(H,34,41)(H,35,42)(H2,37,38,44)/t17-,18-,20-,22-,23-,24-,25+/m0/s1/i/hD4
定義日:2022-01-06
最終更新日:2024-09-27
公開日:2022-03-02
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide
VYA
VYA
表記:2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
組成式:C17 H21 N3 O4
SMILES:CC(C)C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
InChi:InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,13,21H,7,9,18H2,1-2H3,(H,22,23)/b14-8-/t13-/m0/s1
別名:PEPTIDE DERIVED CHROMOPHORE
定義日:2017-08-09
最終更新日:2024-09-27
公開日:2017-12-06
識別子（ID）:2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
YMD
YMD
表記:(1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C22 H39 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H39N3O8S/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20+/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1R,2S)-2-[(N-{[(4,4-dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
WET
WET
表記:L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
組成式:C10 H11 N O3
SMILES:OC(=O)[CH]1Cc2ccc(O)cc2CN1
InChi:InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
別名:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
定義日:2023-10-03
最終更新日:2024-09-27
公開日:2024-03-27
識別子（ID）:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
X9H
X9H
表記:N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
組成式:C23 H20 N6 O
SMILES:C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
InChi:InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
定義日:2022-11-07
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
WEU
WEU
表記:2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
組成式:C11 H14 Cl N3 O2
SMILES:CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
InChi:InChI=1S/C11H14ClN3O2/c1-8(16)13-14-11(17)7-15(2)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
定義日:2022-09-06
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:N'-acetyl-2-[(4-chlorophenyl)(methyl)amino]acetohydrazide (non-preferred name)
XPL
XPL
表記:N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine
組成式:C12 H24 N4 O3
SMILES:O=C(NCCCCC(C(=O)O)N)C1NC(N)CC1C
InChi:InChI=1S/C12H24N4O3/c1-7-6-9(14)16-10(7)11(17)15-5-3-2-4-8(13)12(18)19/h7-10,16H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t7-,8+,9-,10-/m1/s1
別名:4-amino reduced pyrrolysine
定義日:2014-07-30
最終更新日:2024-09-27
識別子（ID）:N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine
AUX
AUX
表記:4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
組成式:C21 H29 N2 O3
SMILES:CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O
InChi:InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1
定義日:2015-05-14
最終更新日:2024-09-27
公開日:2015-12-29
識別子（ID）:(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid
V3Q
V3Q
表記:4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide
組成式:C16 H15 N O3
SMILES:COc1cccc(CNC(=O)c2ccc(C=O)cc2)c1
InChi:InChI=1S/C16H15NO3/c1-20-15-4-2-3-13(9-15)10-17-16(19)14-7-5-12(11-18)6-8-14/h2-9,11H,10H2,1H3,(H,17,19)
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide
XPM
XPM
表記:tetradecylpropanedioic acid
組成式:C17 H32 O4
SMILES:O=C(O)C(C(=O)O)CCCCCCCCCCCCCC
InChi:InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
定義日:2011-10-05
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:tetradecylpropanedioic acid
Y62
Y62
表記:2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
組成式:C13 H7 Cl N4 O3
SMILES:O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19)
定義日:2023-01-05
最終更新日:2024-09-27
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
I1Z
I1Z
表記:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C26 H44 N6 O4
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C26H44N6O4/c1-24(2,3)19(30-23(36)31-25(4,5)6)22(35)32-13-16-17(26(16,7)8)18(32)21(34)29-15(12-27)11-14-9-10-28-20(14)33/h12,14-19,27H,9-11,13H2,1-8H3,(H,28,33)(H,29,34)(H2,30,31,36)/b27-12-/t14-,15-,16-,17-,18-,19+/m0/s1
定義日:2022-01-06
最終更新日:2024-09-27
公開日:2022-03-02
識別子（ID）:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
UB4
UB4
表記:(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
組成式:C11 H12 N2 O2 S
SMILES:C(O)(C(CCc2nc1ccccc1s2)N)=O
InChi:InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
定義日:2020-05-06
最終更新日:2024-09-27
公開日:2020-05-20
識別子（ID）:(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
YMG
YMG
表記:(1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C22 H39 N3 O8 S
SMILES:CC(C)CC(NC(=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H39N3O8S/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1S,2S)-2-[(N-{[(4,4-dimethylcyclohexyl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Y63
Y63
表記:4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
組成式:C37 H37 F N6 O4
SMILES:O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1
InChi:InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
定義日:2023-06-12
最終更新日:2024-09-27
公開日:2024-03-13
識別子（ID）:4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
WEZ
WEZ
表記:N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
組成式:C8 H16 N4 O4
SMILES:O=CC(N)CCCNC(=N)NC(O)C=O
InChi:InChI=1S/C8H16N4O4/c9-5(7(15)16)2-1-3-11-8(10)12-6(14)4-13/h4-6,14H,1-3,9H2,(H,15,16)(H3,10,11,12)/t5-,6-/m0/s1
定義日:2022-09-06
最終更新日:2024-09-27
公開日:2023-12-27
識別子（ID）:N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
TWE
TWE
表記:1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile
組成式:C14 H14 N2 O2
SMILES:O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N
InChi:InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2
定義日:2021-01-14
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile
IHE
IHE
表記:6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE
組成式:C19 H28 N8
SMILES:N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
InChi:InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
別名:NVP-ABE854
定義日:2004-08-18
最終更新日:2024-09-27
識別子（ID）:6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
A2G
A2G
表記:2-acetamido-2-deoxy-alpha-D-galactopyranose
組成式:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1
別名:N-acetyl-alpha-D-galactosamine
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-(acetylamino)-2-deoxy-alpha-D-galactopyranose
Y64
Y64
表記:(1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C24 H39 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1
定義日:2021-02-08
最終更新日:2024-09-27
公開日:2021-02-17
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[[(1~{R},3~{R},5~{S})-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
V3T
V3T
表記:4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide
組成式:C13 H13 N3 O2
SMILES:Cn1ccnc1CNC(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C13H13N3O2/c1-16-7-6-14-12(16)8-15-13(18)11-4-2-10(9-17)3-5-11/h2-7,9H,8H2,1H3,(H,15,18)
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide
UB6
UB6
表記:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
組成式:C27 H32 N6 O3 S
SMILES:CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
定義日:2022-08-16
最終更新日:2024-09-27
公開日:2022-11-16
識別子（ID）:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide

227344

件を2024-11-13に公開中

PDB statisticsPDBj update infoContact PDBjnumon