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
TGS
TGS
表記:1-deoxy-D-xylo-hex-3-ulose
組成式:C6 H12 O5
SMILES:CC(O)C(C(C(CO)O)O)=O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3-4,6-9,11H,2H2,1H3/t3-,4+,6-/m0/s1
別名:1-deoxy 3-keto-D-galactitol
定義日:2015-03-27
最終更新日:2020-06-17
公開日:2016-03-23
識別子（ID）:1-deoxy-D-xylo-hex-3-ulose
TGT
TGT
表記:TAGETITOXIN
組成式:C11 H17 N2 O11 P S
SMILES:O=C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(O)O)C(=O)O
InChi:InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1
別名:(1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY LIC ACID
定義日:2005-11-01
最終更新日:2020-06-17
識別子（ID）:(1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name)
PDH
PDH
表記:(2S)-2-AMINO-3-PHENYL-1-PROPANOL
組成式:C9 H13 N O
SMILES:OCC(N)Cc1ccccc1
InChi:InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m1/s1
別名:D-PHENYLALANINOL
定義日:2001-11-16
最終更新日:2020-06-17
識別子（ID）:(2R)-2-amino-3-phenylpropan-1-ol
TTL
TTL
表記:TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
組成式:C10 H13 N O
SMILES:OC2c1ccccc1CCC2N
InChi:InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1
別名:TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL
定義日:2005-08-12
最終更新日:2020-06-17
識別子（ID）:(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
M28
M28
表記:3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
組成式:C9 H11 N O4 S
SMILES:O=S(=O)(c1ccc(cc1)CCC(=O)O)N
InChi:InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
別名:P-CARBOXYETHYLBENZENESULFONAMIDE
定義日:2006-10-27
最終更新日:2020-06-17
識別子（ID）:3-(4-sulfamoylphenyl)propanoic acid
SM4
SM4
表記:(1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID
組成式:C16 H16 B N O5 S
SMILES:O=C(NC(B(O)O)c1cccc(C=CC(=O)O)c1)Cc2sccc2
InChi:InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1
別名:(2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID
定義日:2006-09-06
最終更新日:2020-06-17
識別子（ID）:(2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid
HI6
HI6
表記:4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
組成式:C14 H16 N4 O3
SMILES:O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2C=NO
InChi:InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
別名:1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER
定義日:2006-05-15
最終更新日:2020-06-17
識別子（ID）:4-carbamoyl-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium
TH7
TH7
表記:2,4-dihydroxybenzenesulfenic acid
組成式:C6 H6 O3 S
SMILES:OSc1ccc(O)cc1O
InChi:InChI=1S/C6H6O3S/c7-4-1-2-6(10-9)5(8)3-4/h1-3,7-9H
別名:4-HYDROXYSULFANYLBENZENE-1,3-DIOL
定義日:2009-12-22
最終更新日:2020-06-17
識別子（ID）:4-hydroxysulfanylbenzene-1,3-diol
LOR
LOR
表記:LORACABEF (Open form)
組成式:C16 H18 Cl N3 O4
SMILES:O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl
InChi:InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1
別名:(3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid
定義日:2000-08-11
最終更新日:2020-06-17
識別子（ID）:(3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid
TH9
TH9
表記:(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C19 H27 N O5
SMILES:O=C(O)C(O)=CC(=O)NCCCc1cc(OCCCCCC)ccc1
InChi:InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
別名:BPH-1063
定義日:2011-08-24
最終更新日:2020-06-17
識別子（ID）:(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
0KZ
0KZ
表記:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
組成式:C12 H17 N2 O7 P
SMILES:O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3
InChi:InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1
別名:2'-exo-methanocarba-thymidine monophosphate
定義日:2012-02-07
最終更新日:2020-06-17
識別子（ID）:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
PSM
PSM
表記:N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE
組成式:C20 H33 N5 O5 S2
SMILES:O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCSC)C(O)C)CCC
InChi:InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
別名:N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
定義日:2004-10-14
最終更新日:2020-06-17
識別子（ID）:N-(propylsulfonyl)-D-threonyl-N-(4-carbamimidoylbenzyl)-L-methioninamide
RFC
RFC
表記:(R)-IBUPROFENOYL-COENZYME A
組成式:C34 H53 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C
InChi:InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23-,26-,27-,28+,32-/m1/s1
別名:[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3- YL]OXYPHOSPHONIC ACID
定義日:2006-03-23
最終更新日:2020-06-17
識別子（ID）:6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20R)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name)
0L1
0L1
表記:hexanedioic acid
組成式:C6 H10 O4
SMILES:O=C(O)CCCCC(=O)O
InChi:InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
別名:Adipic acid
定義日:2012-02-08
最終更新日:2020-06-17
識別子（ID）:hexanedioic acid
PSN
PSN
表記:BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
組成式:C14 H13 O5 P
SMILES:O=P(OCc1ccccc1)(Oc2ccccc2C=O)O
InChi:InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
別名:PASBN
定義日:2003-06-20
最終更新日:2020-06-17
識別子（ID）:benzyl 2-formylphenyl hydrogen (R)-phosphate
MWP
MWP
表記:1-benzothiophen-6-amine 1,1-dioxide
組成式:C8 H7 N O2 S
SMILES:O=S2(=O)c1cc(ccc1C=C2)N
InChi:InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2
別名:6-amino-benzothiophene-1,1-dione
定義日:2012-03-28
最終更新日:2020-06-17
公開日:2013-01-25
識別子（ID）:1-benzothiophen-6-amine 1,1-dioxide
0LA
0LA
表記:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
組成式:C15 H12 Cl N O2
SMILES:O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
InChi:InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1
別名:(S)-carprofen
定義日:2012-02-13
最終更新日:2020-06-17
公開日:2013-01-18
識別子（ID）:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
THM
THM
表記:THYMIDINE
組成式:C10 H14 N2 O5
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
InChi:InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
別名:DEOXYTHYMIDINE
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:thymidine
M30
M30
表記:N-cyclohexylglycine
組成式:C8 H15 N O2
SMILES:O=C(O)CNC1CCCCC1
InChi:InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11)
別名:(2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
定義日:2011-02-17
最終更新日:2020-06-17
識別子（ID）:N-cyclohexylglycine
RTD
RTD
表記:(2R)-phenyl(sulfanyl)ethanoic acid
組成式:C8 H8 O2 S
SMILES:O=C(O)C(S)c1ccccc1
InChi:InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1
別名:alpha-mercaptophenylacetic acid, R-thiomandelic acid
定義日:2013-02-26
最終更新日:2020-06-17
公開日:2013-10-09
識別子（ID）:(2R)-phenyl(sulfanyl)ethanoic acid
RFS
RFS
表記:Br-paroxetine
組成式:C19 H20 Br N O3
SMILES:c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br
InChi:InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
別名:(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine
定義日:2020-02-11
最終更新日:2020-06-17
公開日:2020-03-11
識別子（ID）:(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine
RTE
RTE
表記:3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
組成式:C22 H16 Cl F N2 O4
SMILES:c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl
InChi:InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)
別名:4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
定義日:2018-01-30
最終更新日:2020-06-17
公開日:2018-10-17
識別子（ID）:3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
0LI
0LI
表記:3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide
組成式:C29 H27 F3 N6 O
SMILES:FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
InChi:InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
別名:Ponatinib
定義日:2009-08-06
最終更新日:2020-06-17
識別子（ID）:3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
HIW
HIW
表記:(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid
組成式:C12 H19 N3 O5 S
SMILES:O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C
InChi:InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1
別名:Hydrolyzed Imipenem
定義日:2015-12-24
最終更新日:2020-06-17
公開日:2016-05-11
識別子（ID）:(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
PT5
PT5
表記:[(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho ryl]oxy-propan-2-yl] (8Z)-icosa-5,8,11,14-tetraenoate
組成式:C47 H85 O19 P3
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17?,24-22-,30-28?/t39-,42-,43+,44+,45-,46-,47-/m1/s1
別名:Phosphatidylinositol 4,5-bisphosphate
定義日:2009-04-22
最終更新日:2020-06-17
識別子（ID）:[(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (8~{Z})-icosa-5,8,11,14-tetraenoate

223166

件を2024-07-31に公開中

PDB statisticsPDBj update infoContact PDBjnumon