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O58

O58
Name:	{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Formula:	C27 H25 Cl N6 O4
SMILES:	O=C(O)Cc1ccc(cc1)NC(=O)C(NC(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4
InChi:	InChI=1S/C27H25ClN6O4/c28-21-9-12-24(34-17-29-32-33-34)20(16-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)27(38)30-22-10-6-19(7-11-22)15-26(36)37/h1-7,9-12,16-17,23H,8,13-15H2,(H,30,38)(H,31,35)(H,36,37)/t23-/m0/s1
Definition date:	2011-07-08
Last modified:	2012-04-06
Identifier:	{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid

O61

O61
Name:	N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
Formula:	C27 H24 Cl N7 O3 S
SMILES:	Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5
InChi:	InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1
Definition date:	2011-07-25
Last modified:	2012-04-06
Identifier:	N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide

JB2

JB2
Name:	GDP-perosamine
Formula:	C16 H26 N6 O14 P2
SMILES:	O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)N
InChi:	InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1
Definition date:	2012-03-23
Last modified:	2012-03-30
Identifier:	(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

JB3

JB3
Name:	GDP-N-acetylperosamine
Formula:	C18 H28 N6 O15 P2
SMILES:	O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O)N
InChi:	InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1
Definition date:	2012-03-23
Last modified:	2012-03-30
Identifier:	(2R,3S,4S,5S,6R)-5-(acetylamino)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

JBT

JBT
Name:	GDP-N-acetylperosamine-coenzyme A
Formula:	C39 H64 N13 O30 P5 S
SMILES:	O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)(OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6
InChi:	InChI=1S/C39H64N13O30P5S/c1-15-20(24(55)26(57)37(76-15)80-87(71,72)82-85(67,68)73-9-17-23(54)25(56)35(77-17)52-14-47-22-32(52)49-38(41)50-33(22)60)48-16(2)88-8-7-42-19(53)5-6-43-34(61)29(59)39(3,4)11-75-86(69,70)81-84(65,66)74-10-18-28(79-83(62,63)64)27(58)36(78-18)51-13-46-21-30(40)44-12-45-31(21)51/h12-18,20,23-29,35-37,48,54-59H,5-11H2,1-4H3,(H,42,53)(H,43,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,40,44,45)(H2,62,63,64)(H3,41,49,50,60)/t15-,16+,17-,18-,20-,23-,24+,25-,26+,27-,28-,29+,35-,36-,37-/m1/s1
Definition date:	2012-03-23
Last modified:	2012-03-30
Identifier:	(3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5S,6R)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

0HY

0HY
Name:	methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
Formula:	C11 H13 N5 O4
SMILES:	O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
InChi:	InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1
Definition date:	2012-03-19
Last modified:	2012-03-30
Identifier:	methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate

0J4

0J4
Name:	(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
Formula:	C9 H9 N5 O4
SMILES:	O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
InChi:	InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1
Definition date:	2012-01-20
Last modified:	2012-03-30
Identifier:	(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

Z17

Z17
Name:	(3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
Formula:	C11 H13 N5 O4
SMILES:	O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
InChi:	InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	(3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid

Z25

Z25
Name:	3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
Formula:	C9 H9 N5 O4
SMILES:	O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N
InChi:	InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

0J2

0J2
Name:	(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
Formula:	C10 H11 N5 O4
SMILES:	O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
InChi:	InChI=1S/C10H11N5O4/c1-3(2-4(16)17)6-7(18)5-8(15-14-6)12-10(11)13-9(5)19/h3H,2H2,1H3,(H,16,17)(H4,11,12,13,15,18,19)/t3-/m1/s1
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	(3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid

0J5

0J5
Name:	(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
Formula:	C8 H7 N5 O4
SMILES:	O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N
InChi:	InChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid

0J6

0J6
Name:	N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
Formula:	C15 H11 N7 O
SMILES:	O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4
InChi:	InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide

0J7

0J7
Name:	3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
Formula:	C18 H13 N7 O
SMILES:	O=C(c2cccc(c1ncccn1)c2)Nc3cccc(c3)c4nnnn4
InChi:	InChI=1S/C18H13N7O/c26-18(14-6-1-4-12(10-14)16-19-8-3-9-20-16)21-15-7-2-5-13(11-15)17-22-24-25-23-17/h1-11H,(H,21,26)(H,22,23,24,25)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

0JB

0JB
Name:	N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide
Formula:	C15 H11 N7 O
SMILES:	O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4
InChi:	InChI=1S/C15H11N7O/c23-15(11-5-2-6-12-13(11)17-8-16-12)18-10-4-1-3-9(7-10)14-19-21-22-20-14/h1-8H,(H,16,17)(H,18,23)(H,19,20,21,22)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide

0N6

0N6
Name:	(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:	C23 H26 N4 O3 S
SMILES:	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
InChi:	InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
Definition date:	2012-03-15
Last modified:	2012-03-23
Identifier:	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

DN3

DN3
Name:	3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
Formula:	C17 H18 N6 O
SMILES:	O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3
InChi:	InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

DN6

DN6
Name:	N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
Formula:	C15 H10 F3 N5 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
InChi:	InChI=1S/C15H10F3N5O/c16-15(17,18)11-5-1-4-10(7-11)14(24)19-12-6-2-3-9(8-12)13-20-22-23-21-13/h1-8H,(H,19,24)(H,20,21,22,23)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

DN8

DN8
Name:	3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
Formula:	C14 H10 Br N5 O
SMILES:	Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
InChi:	InChI=1S/C14H10BrN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
Definition date:	2012-01-20
Last modified:	2012-03-23
Identifier:	3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

SS0

SS0
Name:	(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
Formula:	C18 H29 N5 O
SMILES:	n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C
InChi:	InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1
Definition date:	2011-10-06
Last modified:	2012-03-16
Identifier:	(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine

0KY

0KY
Name:	3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
Formula:	C10 H14 N4 O2 S
SMILES:	O=C2c1ncnc1N(C(=S)N2)CC(OCC)C
InChi:	InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
Definition date:	2012-02-06
Last modified:	2012-03-16
Identifier:	3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one

JDC

JDC
Name:	(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C28 H39 N3 O3
SMILES:	O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4
InChi:	InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
Definition date:	2012-02-02
Last modified:	2012-03-16
Identifier:	(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

GMY

GMY
Name:	GELDANAMYCIN
Formula:	C29 H40 N2 O9
SMILES:	O=C1C(OC)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
InChi:	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1
Definition date:	1999-07-08
Last modified:	2012-03-12
Identifier:	(4E,6Z,8S,9S,10E,12S,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

XTZ

XTZ
Name:	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
Formula:	C16 H16 N8 O3 S2
SMILES:	O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
InChi:	InChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)
Definition date:	2011-10-14
Last modified:	2012-03-09
Identifier:	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide

HIG

HIG
Name:	2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
Formula:	C26 H25 N7
SMILES:	n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C
InChi:	InChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1
Definition date:	2011-03-28
Last modified:	2012-03-09
Identifier:	2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine

C4Q

C4Q
Name:	4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
Formula:	C18 H27 N5
SMILES:	n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3
InChi:	InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2
Definition date:	2012-01-24
Last modified:	2012-03-09
Identifier:	4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline

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