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2E4

2E4
Name:	pyridin-3-ylmethyl trihydrogen diphosphate
Formula:	C6 H9 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCc1cccnc1)O
InChi:	InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Definition date:	2013-09-26
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	pyridin-3-ylmethyl trihydrogen diphosphate

2E7

2E7
Name:	(6-chloropyridin-3-yl)methyl trihydrogen diphosphate
Formula:	C6 H8 Cl N O7 P2
SMILES:	Clc1ncc(cc1)COP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)
Definition date:	2013-09-27
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	(6-chloropyridin-3-yl)methyl trihydrogen diphosphate

23J

23J
Name:	oxo(2-sulfanylphenyl)acetic acid
Formula:	C8 H6 O3 S
SMILES:	O=C(c1ccccc1S)C(=O)O
InChi:	InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)
Definition date:	2013-08-26
Last modified:	2014-06-13
Release date:	2014-06-18
Identifier:	oxo(2-sulfanylphenyl)acetic acid

YA1

YA1
Name:	(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C31 H52 O3
SMILES:	OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CCC12)C3
InChi:	InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24-,26-,27+,28-,29-,31-/m1/s1
Definition date:	2014-04-17
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

YA2

YA2
Name:	(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C32 H54 O3
SMILES:	OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3
InChi:	InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26-,27-,28+,29-,30-,31-/m1/s1
Definition date:	2014-05-02
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

1XC

1XC
Name:	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
Formula:	C26 H25 F2 N3 O10 P S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O
InChi:	InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1
Definition date:	2013-07-24
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium

1XD

1XD
Name:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
Formula:	C21 H15 F2 N3 O3 S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
InChi:	InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)
Definition date:	2013-07-24
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide

31Z

31Z
Name:	2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid
Formula:	C24 H23 Cl F N3 O5
SMILES:	O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:	InChI=1S/C24H23ClFN3O5/c1-14-11-29(24(33)27-22(14)30)17-5-3-9-28(13-17)12-15-7-8-19(23(31)32)21(20(15)26)34-18-6-2-4-16(25)10-18/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H,31,32)(H,27,30,33)/t17-/m0/s1
Definition date:	2014-05-23
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid

32B

32B
Name:	2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid
Formula:	C27 H30 Cl N3 O6
SMILES:	O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC
InChi:	InChI=1S/C27H30ClN3O6/c1-4-22(30-12-6-8-18(15-30)31-14-16(2)25(32)29-27(31)35)20-10-11-21(26(33)34)24(23(20)36-3)37-19-9-5-7-17(28)13-19/h5,7,9-11,13-14,18,22H,4,6,8,12,15H2,1-3H3,(H,33,34)(H,29,32,35)/t18-,22+/m0/s1
Definition date:	2014-05-23
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid

32C

32C
Name:	2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
Formula:	C28 H31 Cl F N3 O5
SMILES:	O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C
InChi:	InChI=1S/C28H31ClFN3O5/c1-16(2)12-23(32-11-5-7-19(15-32)33-14-17(3)26(34)31-28(33)37)21-9-10-22(27(35)36)25(24(21)30)38-20-8-4-6-18(29)13-20/h4,6,8-10,13-14,16,19,23H,5,7,11-12,15H2,1-3H3,(H,35,36)(H,31,34,37)/t19-,23+/m0/s1
Definition date:	2014-05-23
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

32E

32E
Name:	2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
Formula:	C28 H31 Cl F N3 O5
SMILES:	O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C
InChi:	InChI=1S/C28H31ClFN3O5/c1-16(2)12-23(32-11-5-7-19(15-32)33-14-17(3)26(34)31-28(33)37)21-9-10-22(27(35)36)25(24(21)30)38-20-8-4-6-18(29)13-20/h4,6,8-10,13-14,16,19,23H,5,7,11-12,15H2,1-3H3,(H,35,36)(H,31,34,37)/t19-,23-/m0/s1
Definition date:	2014-05-23
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

32K

32K
Name:	2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid
Formula:	C25 H26 Cl N3 O6
SMILES:	O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:	InChI=1S/C25H26ClN3O6/c1-15-12-29(25(33)27-23(15)30)18-6-4-10-28(14-18)13-16-8-9-20(24(31)32)22(21(16)34-2)35-19-7-3-5-17(26)11-19/h3,5,7-9,11-12,18H,4,6,10,13-14H2,1-2H3,(H,31,32)(H,27,30,33)/t18-/m0/s1
Definition date:	2014-05-23
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid

2OZ

2OZ
Name:	(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
Formula:	C13 H17 F N2 O4 S
SMILES:	S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO
InChi:	InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1
Definition date:	2013-12-20
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide

2SQ

2SQ
Name:	(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
Formula:	C26 H28 F N O5
SMILES:	O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C
InChi:	InChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1
Definition date:	2014-01-24
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid

2X1

2X1
Name:	4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
Formula:	C15 H17 N5 O
SMILES:	O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2
InChi:	InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)
Definition date:	2014-03-28
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide

QH3

QH3
Name:	3,4-dichlorobenzyl carbamimidothioate
Formula:	C8 H8 Cl2 N2 S
SMILES:	Clc1ccc(cc1Cl)CSC(=[N@H])N
InChi:	InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
Definition date:	2014-04-19
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	3,4-dichlorobenzyl carbamimidothioate

C91

C91
Name:	N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
Formula:	C24 H18 N4 O
SMILES:	O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3ncccc3
InChi:	InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
Definition date:	2013-10-03
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide

2E5

2E5
Name:	pyridin-4-ylmethyl trihydrogen diphosphate
Formula:	C6 H9 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCc1ccncc1)O
InChi:	InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Definition date:	2013-09-26
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	pyridin-4-ylmethyl trihydrogen diphosphate

2E6

2E6
Name:	pyridin-2-ylmethyl trihydrogen diphosphate
Formula:	C6 H9 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCc1ncccc1)O
InChi:	InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Definition date:	2013-09-26
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	pyridin-2-ylmethyl trihydrogen diphosphate

2EO

2EO
Name:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
Formula:	C23 H21 N3 O3
SMILES:	O=C2c1ccccc1C(=NN2C)CC(=O)Nc5ccc3c(oc4c3CCCC4)c5
InChi:	InChI=1S/C23H21N3O3/c1-26-23(28)18-8-3-2-6-15(18)19(25-26)13-22(27)24-14-10-11-17-16-7-4-5-9-20(16)29-21(17)12-14/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
Definition date:	2013-09-30
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide

1EN

1EN
Name:	3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Formula:	C21 H15 Cl F N3 O
SMILES:	Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5
InChi:	InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
Definition date:	2013-01-07
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine

1EO

1EO
Name:	(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Formula:	C19 H18 F N3 O2
SMILES:	Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
InChi:	InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+
Definition date:	2013-01-07
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

1EQ

1EQ
Name:	3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Formula:	C18 H16 Cl N3
SMILES:	Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5
InChi:	InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2
Definition date:	2013-01-07
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine

X4C

X4C
Name:	8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
Formula:	C23 H21 N5
SMILES:	n2c1cc(ccc1n(c2CCc4nc(c3ncccn34)C)c5ccccc5)C
InChi:	InChI=1S/C23H21N5/c1-16-9-10-20-19(15-16)26-22(28(20)18-7-4-3-5-8-18)12-11-21-25-17(2)23-24-13-6-14-27(21)23/h3-10,13-15H,11-12H2,1-2H3
Definition date:	2014-03-13
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine

X4D

X4D
Name:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
Formula:	C22 H19 N5
SMILES:	n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
InChi:	InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
Definition date:	2014-03-13
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

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