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B6P

B6P
Name:	P1,P6-Di(adenosine-5') hexaphosphate
Formula:	C20 H30 N10 O25 P6
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Definition date:	2011-05-27
Last modified:	2011-07-22
Identifier:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

FBO

FBO
Name:	L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-lysinamide
Formula:	C23 H30 N4 O5
SMILES:	O=C(NO)C(NC(=O)C(N)Cc1ccccc1)CCCCNC(=O)OCc2ccccc2
InChi:	InChI=1S/C23H30N4O5/c24-19(15-17-9-3-1-4-10-17)21(28)26-20(22(29)27-31)13-7-8-14-25-23(30)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,31H,7-8,13-16,24H2,(H,25,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1
Definition date:	2011-01-24
Last modified:	2011-07-22
Identifier:	L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide

33D

33D
Name:	3,3-DIMETHYLBUTAN-1-OL
Formula:	C6 H14 O
SMILES:	CC(C)(C)CCO
InChi:	InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
Definition date:	2011-01-17
Last modified:	2011-07-22
Identifier:	3,3-dimethylbutan-1-ol

4LI

4LI
Name:	(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide
Formula:	C27 H32 Cl N9 O2 S
SMILES:	Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5
InChi:	InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1
Definition date:	2011-07-13
Last modified:	2011-07-22
Identifier:	(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide

M7R

M7R
Name:	(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
Formula:	C37 H43 N O4
SMILES:	O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
InChi:	InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1
Definition date:	2010-09-07
Last modified:	2011-07-22
Identifier:	(2R)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid

M7S

M7S
Name:	(2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
Formula:	C37 H43 N O4
SMILES:	O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
InChi:	InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1
Definition date:	2010-09-07
Last modified:	2011-07-22
Identifier:	(2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid

3LI

3LI
Name:	(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
Formula:	C28 H33 Cl N10 O4 S
SMILES:	Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5
InChi:	InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1
Definition date:	2011-07-12
Last modified:	2011-07-22
Identifier:	(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide

3OS

3OS
Name:	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
Formula:	C20 H18 F3 N3 O5
SMILES:	O=C(NOCCO)c1c(c(F)c(F)c(C=NOCCO)c1)Nc2ccc(C#C)cc2F
InChi:	InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+
Definition date:	2010-09-14
Last modified:	2011-07-22
Identifier:	2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide

5LI

5LI
Name:	2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
Formula:	C10 H10 Cl2 N2 O3
SMILES:	Clc1c(C(=O)NCCN(O)C=O)cccc1Cl
InChi:	InChI=1S/C10H10Cl2N2O3/c11-8-3-1-2-7(9(8)12)10(16)13-4-5-14(17)6-15/h1-3,6,17H,4-5H2,(H,13,16)
Definition date:	2011-07-14
Last modified:	2011-07-22
Identifier:	2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide

LCS

LCS
Name:	[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C11 H14 N3 O7 P
SMILES:	O=C2/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CON2
InChi:	InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+
Definition date:	1999-11-17
Last modified:	2011-07-21
Identifier:	[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate

XK9

XK9
Name:	N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
Formula:	C18 H17 N7 O4
SMILES:	[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(C(=NNC(=[N@H])NO)C)cc3
InChi:	InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+
Definition date:	2010-07-07
Last modified:	2011-07-15
Identifier:	N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide

HX2

HX2
Name:	(2R,5R)-hexane-2,5-diol
Formula:	C6 H14 O2
SMILES:	OC(C)CCC(O)C
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
Definition date:	2011-04-05
Last modified:	2011-07-15
Identifier:	(2R,5R)-hexane-2,5-diol

1DI

1DI
Name:	(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
Formula:	C17 H16 Cl2 N2 O
SMILES:	Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3
InChi:	InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1
Definition date:	2011-06-16
Last modified:	2011-07-15
Identifier:	(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one

FB5

FB5
Name:	2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
Formula:	C7 H14 B F2 N O4
SMILES:	FC(F)C(N)(C(=O)O)CCCCB(O)O
InChi:	InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1
Definition date:	2011-06-27
Last modified:	2011-07-15
Identifier:	2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine

FB6

FB6
Name:	6-(dihydroxyboranyl)-2-methyl-L-norleucine
Formula:	C7 H16 B N O4
SMILES:	O=C(O)C(N)(CCCCB(O)O)C
InChi:	InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
Definition date:	2011-06-27
Last modified:	2011-07-15
Identifier:	6-(dihydroxyboranyl)-2-methyl-L-norleucine

FDR

FDR
Name:	2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
Formula:	C10 H10 N2 O S
SMILES:	O=C1c2c3c(sc2N=C(N1)C)CCC3
InChi:	InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)
Definition date:	2011-06-29
Last modified:	2011-07-15
Identifier:	2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

M7M

M7M
Name:	N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
Formula:	C13 H23 N5 O11 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C(=O)N=C(N(C)C)N2)C(O)C3O
InChi:	InChI=1S/C13H23N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h6,8-9,12,19-20H,4-5H2,1-3H3,(H,25,26)(H,14,15,21)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
Definition date:	2010-04-05
Last modified:	2011-07-15
Identifier:	N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)

3OE

3OE
Name:	4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
Formula:	C34 H37 N3 O5 S
SMILES:	O=C(c2ccc(OCc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C)CCc4ccccc4)C(O)C
InChi:	InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1
Definition date:	2011-06-27
Last modified:	2011-07-15
Identifier:	4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide

FM4

FM4
Name:	[(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid
Formula:	C3 H8 O7 P2
SMILES:	C[CH]1O[CH]1[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3+/m0/s1
Definition date:	2011-02-25
Last modified:	2011-07-15
Identifier:	[(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid

5AB

5AB
Name:	[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
Formula:	C7 H17 B N O5
SMILES:	O=C(O)C(N)(CCCC[B-](O)(O)O)C
InChi:	InChI=1S/C7H17BNO5/c1-7(9,6(10)11)4-2-3-5-8(12,13)14/h12-14H,2-5,9H2,1H3,(H,10,11)/q-1/t7-/m0/s1
Definition date:	2011-06-28
Last modified:	2011-07-15
Identifier:	[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate(1-)

FV1

FV1
Name:	dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium
Formula:	C3 H8 O7 P V
SMILES:	O=[V](OP(=O)(O)C1OC1C)(O)O
InChi:	InChI=1S/C3H7O4P.2H2O.O.V/c1-2-3(7-2)8(4,5)6
Definition date:	2011-03-07
Last modified:	2011-07-15
Identifier:	dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium

4U7

4U7
Name:	[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
Formula:	C7 H15 B F2 N O5
SMILES:	FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
InChi:	InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1
Definition date:	2011-06-28
Last modified:	2011-07-15
Identifier:	[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)

0BB

0BB
Name:	4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid
Formula:	C21 H20 N2 O3 S
SMILES:	O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c(cccc4sc3)C
InChi:	InChI=1S/C21H20N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
Definition date:	2011-05-23
Last modified:	2011-07-15
Identifier:	4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid

0DI

0DI
Name:	(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
Formula:	C20 H20 Cl F2 N3 O2
SMILES:	O=C(N2CCN(C(=O)c1cc(F)ccc1F)CC2)C(N)Cc3cccc(Cl)c3
InChi:	InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1
Definition date:	2011-06-16
Last modified:	2011-07-15
Identifier:	(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one

IL2

IL2
Name:	(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
Formula:	C22 H32 O4
SMILES:	O=C(O)CCCC=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
InChi:	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
Definition date:	2011-07-08
Last modified:	2011-07-15
Identifier:	(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid

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