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
G52
G52
表記:(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
組成式:C30 H40 N2 O9 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3C4C2C(OCC2)OC4OC3)Cc5ccccc5
InChi:InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
定義日:2010-09-02
最終更新日:2011-06-04
識別子（ID）:(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
STG
STG
表記:ESTRIOL 3-(B-D-GLUCURONIDE)
組成式:C24 H32 O9
SMILES:O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O
InChi:InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid
STU
STU
表記:STAUROSPORINE
組成式:C28 H26 N4 O3
SMILES:O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
InChi:InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
SX8
SX8
表記:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
組成式:C18 H13 N7 S
SMILES:n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
InChi:InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
定義日:2008-07-09
最終更新日:2011-06-04
識別子（ID）:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
G95
G95
表記:N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
組成式:C20 H18 N4 O S
SMILES:O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN
InChi:InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
定義日:2008-08-25
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
GCK
GCK
表記:PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOOXAZIN-2-ONE]-5'-ESTER
組成式:C18 H24 N6 O9 P
SMILES:O=C3N=C2C(Oc1cccc(OCCNC(=[NH2+])N)c1N2)=CN3C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H23N6O9P/c19-17(20)21-4-5-30-10-2-1-3-11-15(10)22-16-12(32-11)7-24(18(26)23-16)14-6-9(25)13(33-14)8-31-34(27,28)29/h1-3,7,9,13-14,25H,4-6,8H2,(H4,19,20,21)(H,22,23,26)(H2,27,28,29)/p+1/t9-,13+,14+/m0/s1
定義日:2001-12-07
最終更新日:2011-06-04
識別子（ID）:9-(2-{[amino(iminio)methyl]amino}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one
T16
T16
表記:BOROLOG2
組成式:C23 H32 B Br2 N3 O6
SMILES:O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide
T18
T18
表記:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
組成式:C25 H19 F2 N3 O6 S2
SMILES:Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O
InChi:InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3
定義日:2009-02-26
最終更新日:2011-06-04
識別子（ID）:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
T29
T29
表記:TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
組成式:C22 H34 B N5 O5 S
SMILES:O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide
T42
T42
表記:MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
組成式:C30 H39 B N4 O7
SMILES:O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
InChi:InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid
C4E
C4E
表記:N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
組成式:C13 H11 N3
SMILES:n1cccc2c1ncc2Nc3ccccc3
InChi:InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
定義日:2008-01-30
最終更新日:2011-06-04
識別子（ID）:N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
C4F
C4F
表記:3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
組成式:C15 H14 N2 O
SMILES:n1cccc2c1ncc2Cc3cccc(OC)c3
InChi:InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
定義日:2008-01-30
最終更新日:2011-06-04
識別子（ID）:3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
C8D
C8D
表記:N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
組成式:C29 H40 B N4 O8
SMILES:O=C(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
InChi:InChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1
定義日:2010-04-23
最終更新日:2011-06-04
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
TBT
TBT
表記:8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
組成式:C18 H16 O3
SMILES:OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O
InChi:InChI=1S/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1
定義日:1999-12-06
最終更新日:2011-06-04
識別子（ID）:(8S,9S,10S)-8,9,10,11-tetrahydrotetraphene-8,9,10-triol
TC1
TC1
表記:3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE
組成式:C15 H16 N3 O7 P S
SMILES:O=P(O)(O)OCC4OC(N2C(=O)N=C1Nc3c(SC1=C2)cccc3)CC4O
InChi:InChI=1S/C15H16N3O7PS/c19-9-5-13(25-10(9)7-24-26(21,22)23)18-6-12-14(17-15(18)20)16-8-3-1-2-4-11(8)27-12/h1-4,6,9-10,13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,10+,13+/m0/s1
定義日:2004-07-18
最終更新日:2011-06-04
識別子（ID）:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzothiazin-2(10H)-one
TCR
TCR
表記:CYCLOMETHYLTRYPTOPHAN
組成式:C12 H12 N2 O2
SMILES:O=C(O)C3NCc1c(c2c(n1)cccc2)C3
InChi:InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
TCY
TCY
表記:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
組成式:C13 H16 N5 O6 P
SMILES:O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3
InChi:InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1
定義日:2007-11-08
最終更新日:2011-06-04
識別子（ID）:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
CB4
CB4
表記:PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
組成式:C10 H15 B N4 O6 S
SMILES:O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NCB(O)O)(C)C
InChi:InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
定義日:2001-04-16
最終更新日:2011-06-04
識別子（ID）:(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
CE0
CE0
表記:(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C17 H26 N6 O8 S2
SMILES:O=C(O)C(N)COC(=O)C(NC(=O)C(NOC)C1N=C(SC1)N)C2SCC(=C(N2)C(=O)O)C
InChi:InChI=1S/C17H26N6O8S2/c1-6-4-32-13(22-9(6)15(27)28)11(16(29)31-3-7(18)14(25)26)21-12(24)10(23-30-2)8-5-33-17(19)20-8/h7-8,10-11,13,22-23H,3-5,18H2,1-2H3,(H2,19,20)(H,21,24)(H,25,26)(H,27,28)/t7-,8+,10+,11-,13+/m0/s1
定義日:2008-03-27
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
CEW
CEW
表記:(2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C14 H19 N5 O5 S2
SMILES:O=CC(NC(=O)C(=NOC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C
InChi:InChI=1S/C14H19N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,14,17-18H,4,15H2,1-2H3,(H,16,21)(H,22,23)/b19-10+/t7-,12-,14?/m1/s1
定義日:2009-06-17
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[(1R)-1-{[(2E)-2-[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl]-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
THI
THI
表記:THIAZOLO-3-PHENYLISOINDOL-1-ONE
組成式:C16 H13 N O S
SMILES:O=C2c1c(cccc1)C3(SCCN23)c4ccccc4
InChi:InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
GMG
GMG
表記:[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
組成式:C25 H18 N2 O2
SMILES:O=C(O)Cc5ccc(c2c1cc(cnc1nc2)c4cc3ccccc3cc4)cc5
InChi:InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)
定義日:2009-05-14
最終更新日:2011-06-04
識別子（ID）:[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
GNR
GNR
表記:2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE
組成式:C10 H10 N2 O3 S
SMILES:O=C1Nc2c(SC1CC(=O)NO)cccc2
InChi:InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
定義日:2004-01-08
最終更新日:2011-06-04
識別子（ID）:N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
TQP
TQP
表記:(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
組成式:C24 H35 N4 O19 P3
SMILES:O=P(OC2OC(C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O
InChi:InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20-,21-,23-/m1/s1
定義日:2009-01-12
最終更新日:2011-06-04
識別子（ID）:(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
TR2
TR2
表記:thieno[3,2-b]pyridin-7-ol
組成式:C7 H5 N O S
SMILES:n1ccc(O)c2sccc12
InChi:InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9)
定義日:2010-06-08
最終更新日:2011-06-04
識別子（ID）:thieno[3,2-b]pyridin-7-ol

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon