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 FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
P4D
P4D
表記:(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid
組成式:C13 H18 N O7 P
SMILES:O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccc(O)cc1
InChi:InChI=1S/C13H18NO7P/c14-11(5-8-1-3-10(15)4-2-8)22(20,21)7-9(13(18)19)6-12(16)17/h1-4,9,11,15H,5-7,14H2,(H,16,17)(H,18,19)(H,20,21)/t9-,11+/m0/s1
別名:L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE
定義日:2011-05-18
最終更新日:2020-06-17
識別子（ID）:(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid
P4T
P4T
表記:2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE
組成式:C12 H12 N2 O S
SMILES:O=C(c1sc(nc1C)Nc2ccccc2)C
InChi:InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
別名:1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
定義日:2007-09-06
最終更新日:2020-06-17
識別子（ID）:1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
CK4
CK4
表記:4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
組成式:C16 H13 F3 N4 S
SMILES:FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
別名:4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
定義日:2003-07-07
最終更新日:2020-06-17
識別子（ID）:4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
P5M
P5M
表記:2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
組成式:C16 H13 O7
SMILES:Oc1cc(cc(OC)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
InChi:InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
別名:Petunidin
定義日:2014-10-15
最終更新日:2020-06-17
公開日:2015-01-21
識別子（ID）:2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium
CKR
CKR
表記:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C15 H19 N7 O2
SMILES:O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N
InChi:InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
別名:6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin
定義日:2008-01-30
最終更新日:2020-06-17
識別子（ID）:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
CL5
CL5
表記:N-(3-OXOPROPYL)GLYCINE
組成式:C5 H9 N O3
SMILES:O=CCCNCC(=O)O
InChi:InChI=1S/C5H9NO3/c7-3-1-2-6-4-5(8)9/h3,6H,1-2,4H2,(H,8,9)
別名:FRAGMENT OF CLAVULANIC ACID
定義日:2006-10-11
最終更新日:2020-06-17
識別子（ID）:N-(3-oxopropyl)glycine
P6W
P6W
表記:pentanediamide
組成式:C5 H10 N2 O2
SMILES:NC(=O)CCCC(N)=O
InChi:InChI=1S/C5H10N2O2/c6-4(8)2-1-3-5(7)9/h1-3H2,(H2,6,8)(H2,7,9)
別名:Glutaramide
定義日:2020-04-16
最終更新日:2020-06-17
公開日:2020-06-03
識別子（ID）:pentanediamide
CLT
CLT
表記:4-PHENYL-BUTANOIC ACID
組成式:C10 H12 O2
SMILES:O=C(O)CCCc1ccccc1
InChi:InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
別名:GAMMA-PHENYL-BUTYRIC ACID
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:4-phenylbutanoic acid
CLW
CLW
表記:CHLORZOXAZONE
組成式:C7 H4 Cl N O2
SMILES:Clc2cc1c(OC(=O)N1)cc2
InChi:InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
別名:5-CHLORO-2-BENZOXAZOLONE
定義日:2002-07-26
最終更新日:2020-06-17
識別子（ID）:5-chloro-1,3-benzoxazol-2(3H)-one
001
001
表記:1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
組成式:C35 H42 F2 N2 O6
SMILES:O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4
InChi:InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
別名:FKB-001
定義日:2001-11-06
最終更新日:2020-06-17
識別子（ID）:(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
007
007
表記:1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
組成式:C12 H17 N
SMILES:c1c(cccc1)C2(CN)CCCC2
InChi:InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
別名:1-(1-PHENYLCYCLOPENTYL)METHANAMINE
定義日:2005-06-09
最終更新日:2020-06-17
識別子（ID）:1-(1-phenylcyclopentyl)methanamine
00J
00J
表記:N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
組成式:C26 H27 N3 O5
SMILES:O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C
InChi:InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
別名:PF-00337210
定義日:2010-06-30
最終更新日:2020-06-17
識別子（ID）:N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide
016
016
表記:(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
組成式:C35 H41 N3 O6 S
SMILES:O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
InChi:InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30+,32+/m0/s1
別名:KNI-10772
定義日:2010-07-12
最終更新日:2020-06-17
識別子（ID）:(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
01T
01T
表記:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
組成式:C22 H30 N2 O2
SMILES:O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
InChi:InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
別名:TAK-100
定義日:2010-08-06
最終更新日:2020-06-17
識別子（ID）:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
022
022
表記:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
組成式:C24 H22 N4 O3
SMILES:O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
InChi:InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
別名:N6022
定義日:2011-02-09
最終更新日:2020-06-17
識別子（ID）:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
033
033
表記:N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
組成式:C26 H24 N2 O6 S
SMILES:O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
InChi:InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
別名:WAY033
定義日:2005-06-10
最終更新日:2020-06-17
識別子（ID）:N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
03F
03F
表記:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
組成式:C42 H79 N O8
SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
別名:N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
定義日:2011-08-21
最終更新日:2020-06-17
識別子（ID）:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
03V
03V
表記:naphthalen-2-ol
組成式:C10 H8 O
SMILES:Oc2ccc1c(cccc1)c2
InChi:InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
別名:2-Naphtol
定義日:2011-10-10
最終更新日:2020-06-17
識別子（ID）:naphthalen-2-ol
04A
04A
表記:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
組成式:C24 H24 N6 O2 S3
SMILES:O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
別名:BPTES
定義日:2011-11-22
最終更新日:2020-06-17
識別子（ID）:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
04J
04J
表記:Aminopterin
組成式:C19 H20 N8 O5
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
InChi:InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
別名:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
定義日:2011-11-23
最終更新日:2020-06-17
公開日:2013-08-07
識別子（ID）:N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
06X
06X
表記:Amlodipine
組成式:C20 H25 Cl N2 O5
SMILES:CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
InChi:InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
別名:O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
定義日:2011-09-15
最終更新日:2020-06-17
公開日:2012-09-07
識別子（ID）:O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
WPG
WPG
表記:(3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid
組成式:C14 H22 N6 O10 P2
SMILES:c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O)O)CN(C3)C(=O)CCP(O)(O)=O
InChi:InChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10-/m1/s1
別名:[3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
定義日:2016-01-14
最終更新日:2020-06-17
公開日:2017-12-06
識別子（ID）:(3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
072
072
表記:(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE
組成式:C37 H46 N2 O4 S
SMILES:O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
別名:THIAZOLIDINONE
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid
075
075
表記:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
組成式:C40 H45 N5 O9 S2
SMILES:O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C
InChi:InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
別名:KNI-10075
定義日:2007-04-18
最終更新日:2020-06-17
識別子（ID）:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
WPP
WPP
表記:Piperacillin
組成式:C23 H27 N5 O7 S
SMILES:O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccccc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C
InChi:InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
別名:(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
定義日:2011-01-06
最終更新日:2020-06-17
識別子（ID）:(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

238582

件を2025-07-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon