Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 35267 件 BIRD

A1ABV

A1ABV
表記:	(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
組成式:	C11 H15 N O3 S
SMILES:	CC(C)N1CC(O)c2ccccc2S1(=O)=O
InChi:	InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1
定義日:	2024-01-04
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

A1ABY

A1ABY
表記:	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
組成式:	C15 H20 N2 O3
SMILES:	CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
InChi:	InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1
定義日:	2024-01-04
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one

A1ACE

A1ACE
表記:	(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
組成式:	C35 H39 N O6
SMILES:	Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO
InChi:	InChI=1S/C35H39NO6/c1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t26-,27-,28+,30+,31+,32+,33-,34-,35+/m0/s1
定義日:	2024-01-11
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

A1ACJ

A1ACJ
表記:	(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
組成式:	C17 H15 Br N4 O6
SMILES:	O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O
InChi:	InChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25)
定義日:	2024-01-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

9T4

9T4
表記:	(4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
組成式:	C21 H18 Cl2 N2 O3
SMILES:	CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
InChi:	InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1
定義日:	2023-04-19
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide

9UJ

9UJ
表記:	(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid
組成式:	C22 H19 Cl N2 O4 S
SMILES:	Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
InChi:	InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
別名:	TUG-1375
定義日:	2023-04-20
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

OP3

OP3
表記:	7-methoxy-7-oxidanylidene-heptanoic acid
組成式:	C8 H14 O4
SMILES:	COC(=O)CCCCCC(O)=O
InChi:	InChI=1S/C8H14O4/c1-12-8(11)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
定義日:	2023-02-09
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	7-methoxy-7-oxidanylidene-heptanoic acid

OS0

OS0
表記:	4-oxidanyl-3,4-dihydro-1H-pyrimidin-2-one
組成式:	C4 H6 N2 O2
SMILES:	O[CH]1NC(=O)NC=C1
InChi:	InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)
定義日:	2023-02-10
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	4-oxidanyl-3,4-dihydro-1~{H}-pyrimidin-2-one

Q30

Q30
表記:	3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
組成式:	C23 H34 O5
SMILES:	C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
InChi:	InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1
定義日:	2023-03-15
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	3-[(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

TL0

TL0
表記:	2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate
組成式:	C33 H43 F N6 O4 S
SMILES:	CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn3
InChi:	InChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3
定義日:	2023-01-11
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate

NJ6

NJ6
表記:	2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:	C20 H30 N6 O
SMILES:	CN(C)C(=O)c1cc2cnc(N[CH]3CC[CH](N)CC3)nc2n1C4CCCC4
InChi:	InChI=1S/C20H30N6O/c1-25(2)19(27)17-11-13-12-22-20(23-15-9-7-14(21)8-10-15)24-18(13)26(17)16-5-3-4-6-16/h11-12,14-16H,3-10,21H2,1-2H3,(H,22,23,24)/t14-,15-
定義日:	2023-01-17
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

UKU

UKU
表記:	[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
組成式:	C21 H34 N6 O16 P2
SMILES:	CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23
InChi:	InChI=1S/C21H34N6O16P2/c1-7(2)12(30)15(33)19(34)26-45(38,39)42-10-3-8(29)20(41-10)27-6-24-11-17(22-5-23-18(11)27)25-44(36,37)43-16-14(32)13(31)9(4-28)40-21(16)35/h5-10,12-16,20-21,28-33,35H,3-4H2,1-2H3,(H2,26,34,38,39)(H2,22,23,25,36,37)/t8-,9+,10+,12-,13+,14-,15+,16+,20+,21-/m0/s1
別名:	Agrocin 84 (alpha-D-glucopyranose form)
定義日:	2023-02-07
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-~{N}-[9-[(2~{R},3~{S},5~{R})-5-[[[(2~{R},3~{S})-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid

A1LWV

A1LWV
表記:	(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
組成式:	C11 H20 N2 O4
SMILES:	N[CH](CCCCNC(=O)CCCC=O)C(O)=O
InChi:	InChI=1S/C11H20N2O4/c12-9(11(16)17)5-1-3-7-13-10(15)6-2-4-8-14/h8-9H,1-7,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
定義日:	2024-01-18
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid

VDF

VDF
表記:	2-O-phosphono-beta-L-arabinopyranose
組成式:	C5 H11 O8 P
SMILES:	O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[CH]1O
InChi:	InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1
別名:	2-O-phosphono-beta-L-arabinose
定義日:	2023-03-01
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	[(2~{S},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate

JJC

JJC
表記:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
組成式:	C27 H23 Cl N4 O4
SMILES:	O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1
InChi:	InChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-12-22(13-11-21)32(27(35)23-9-5-15-36-23)25(20-8-4-14-29-18-20)26(34)30-17-19-6-2-1-3-7-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
定義日:	2023-08-07
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide

JJO

JJO
表記:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
組成式:	C27 H23 Cl N4 O4
SMILES:	O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1cccc(NC(=O)CCl)c1)c1ccco1
InChi:	InChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-4-11-22(15-21)32(27(35)23-12-6-14-36-23)25(20-9-5-13-29-18-20)26(34)30-17-19-7-2-1-3-8-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
定義日:	2023-08-07
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide

JK0

JK0
表記:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
組成式:	C27 H31 N3 O3
SMILES:	CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NCc1ccccc1
InChi:	InChI=1S/C27H31N3O3/c1-27(2,3)22-11-13-23(14-12-22)30(24(32)15-17-31)25(21-10-7-16-28-19-21)26(33)29-18-20-8-5-4-6-9-20/h4-14,16,19,25,31H,15,17-18H2,1-3H3,(H,29,33)/t25-/m1/s1
定義日:	2023-08-07
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide

JKL

JKL
表記:	(3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
組成式:	C27 H37 N3 O3
SMILES:	CC(C)(C)c1ccc(cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CCCCC1
InChi:	InChI=1S/C27H37N3O3/c1-19(31)17-24(32)30(23-14-12-21(13-15-23)27(2,3)4)25(20-9-8-16-28-18-20)26(33)29-22-10-6-5-7-11-22/h8-9,12-16,18-19,22,25,31H,5-7,10-11,17H2,1-4H3,(H,29,33)/t19-,25-/m1/s1
定義日:	2023-08-07
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide

VWE

VWE
表記:	2-fluoranyl-5-sulfo-benzoic acid
組成式:	C7 H5 F O5 S
SMILES:	OC(=O)c1cc(ccc1F)[S](O)(=O)=O
InChi:	InChI=1S/C7H5FO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	2-fluoranyl-5-sulfo-benzoic acid

VWI

VWI
表記:	4-nitrobenzenesulfonic acid
組成式:	C6 H5 N O5 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
InChi:	InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	4-nitrobenzenesulfonic acid

VWO

VWO
表記:	6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid
組成式:	C10 H9 N O4 S
SMILES:	Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O
InChi:	InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)
別名:	7-amino-1-naphthol-3-sulfonic acid
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid

VWT

VWT
表記:	4-cyanobenzenesulfonic acid
組成式:	C7 H5 N O3 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)C#N
InChi:	InChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	4-cyanobenzenesulfonic acid

VWZ

VWZ
表記:	4-phenylbenzenesulfonic acid
組成式:	C12 H10 O3 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)c2ccccc2
InChi:	InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	4-phenylbenzenesulfonic acid

VXC

VXC
表記:	4-bromanylbenzenesulfonic acid
組成式:	C6 H5 Br O3 S
SMILES:	O[S](=O)(=O)c1ccc(Br)cc1
InChi:	InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	4-bromanylbenzenesulfonic acid

VXH

VXH
表記:	pyridine-3-sulfonic acid
組成式:	C5 H5 N O3 S
SMILES:	O[S](=O)(=O)c1cccnc1
InChi:	InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
定義日:	2023-04-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	pyridine-3-sulfonic acid

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