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

G1I

G1I
表記:	(5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
組成式:	C11 H15 N O3
SMILES:	CN[CH]1CCc2c(O)c(O)ccc2[CH]1O
InChi:	InChI=1S/C11H15NO3/c1-12-8-4-2-7-6(10(8)14)3-5-9(13)11(7)15/h3,5,8,10,12-15H,2,4H2,1H3/t8-,10-/m1/s1
定義日:	2022-05-02
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(5~{R},6~{R})-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

YVU

YVU
表記:	5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
組成式:	C20 H25 N7 O4 S
SMILES:	Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)NCc2ccccc2)C(O)C1O
InChi:	InChI=1S/C20H25N7O4S/c21-17-14-18(25-10-24-17)27(11-26-14)19-16(29)15(28)13(31-19)9-32-7-6-22-20(30)23-8-12-4-2-1-3-5-12/h1-5,10-11,13,15-16,19,28-29H,6-9H2,(H2,21,24,25)(H2,22,23,30)/t13-,15-,16-,19-/m1/s1
定義日:	2023-02-24
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine

YW9

YW9
表記:	4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
組成式:	C11 H13 N3
SMILES:	Nc1ccc(cc1)n1nc(C)cc1C
InChi:	InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
定義日:	2023-02-28
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

YXF

YXF
表記:	4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
組成式:	C12 H15 N3
SMILES:	Nc1ccc(cc1)n1nc(cc1C)CC
InChi:	InChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
定義日:	2023-03-03
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline

YXN

YXN
表記:	4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
組成式:	C12 H15 N3
SMILES:	Nc1ccc(cc1)n1nc(C)cc1CC
InChi:	InChI=1S/C12H15N3/c1-3-11-8-9(2)14-15(11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
定義日:	2023-03-03
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline

2IV

2IV
表記:	(3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
組成式:	C16 H16 F N3 O2
SMILES:	Fc1cccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c12
InChi:	InChI=1S/C16H16FN3O2/c17-10-3-1-4-11-14(10)9(8-18-11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1
定義日:	2022-12-19
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Y9X

Y9X
表記:	N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
組成式:	C27 H30 N6 O2
SMILES:	Cc1ccc(cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c1nnn[NH]1
InChi:	InChI=1S/C27H30N6O2/c1-4-8-19-16-20(22-9-6-7-10-23(22)26-30-32-33-31-26)17-24(25(19)35-15-5-2)29-27(34)28-21-13-11-18(3)12-14-21/h6-7,9-14,16-17H,4-5,8,15H2,1-3H3,(H2,28,29,34)(H,30,31,32,33)
定義日:	2023-01-19
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea

ZD3

ZD3
表記:	{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
組成式:	C16 H18 F3 N3 O
SMILES:	FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
InChi:	InChI=1S/C16H18F3N3O/c1-10-2-3-13-12(6-10)14(7-15(21-13)16(17,18)19)22-5-4-20-11(8-22)9-23/h2-3,6-7,11,20,23H,4-5,8-9H2,1H3/t11-/m0/s1
定義日:	2023-03-08
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

ZD5

ZD5
表記:	{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
組成式:	C16 H18 F3 N3 O
SMILES:	FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
InChi:	InChI=1S/C16H18F3N3O/c1-10-2-3-13-12(6-10)14(7-15(21-13)16(17,18)19)22-5-4-20-11(8-22)9-23/h2-3,6-7,11,20,23H,4-5,8-9H2,1H3/t11-/m1/s1
定義日:	2023-03-08
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

YB9

YB9
表記:	1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
組成式:	C6 H15 N2 O7 P
SMILES:	O=P(O)(O)OCC(O)C(O)CCNC(N)=O
InChi:	InChI=1S/C6H15N2O7P/c7-6(11)8-2-1-4(9)5(10)3-15-16(12,13)14/h4-5,9-10H,1-3H2,(H3,7,8,11)(H2,12,13,14)/t4-,5-/m0/s1
定義日:	2023-01-22
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol

XU9

XU9
表記:	ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
組成式:	C15 H14 N2 O2
SMILES:	O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
InChi:	InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3
定義日:	2022-12-12
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

L2R

L2R
表記:	(2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid
組成式:	C21 H24 N8 O2 S
SMILES:	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3c[nH]cn3)Cc4c[nH]cn4
InChi:	InChI=1S/C21H24N8O2S/c30-20(31)18(28(11-16-9-22-13-24-16)12-17-10-23-14-25-17)7-4-8-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12H2,(H,22,24)(H,23,25)(H,27,32)(H,30,31)/t18-/m0/s1
定義日:	2022-06-14
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

L6L

L6L
表記:	3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
組成式:	C19 H27 F3 N2 O2 S2
SMILES:	CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F
InChi:	InChI=1S/C19H27F3N2O2S2/c1-23(2)11-13-28-27-12-6-17(25)24-9-7-18(26,8-10-24)15-4-3-5-16(14-15)19(20,21)22/h3-5,14,26H,6-13H2,1-2H3
定義日:	2022-06-20
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

L70

L70
表記:	(3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
組成式:	C19 H28 Cl2 N4 O2 S2
SMILES:	CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
InChi:	InChI=1S/C19H28Cl2N4O2S2/c1-24(2)7-9-29-28-8-5-23-18(26)13-4-3-6-25(12-13)19(27)15-10-14(20)11-16(21)17(15)22/h10-11,13H,3-9,12,22H2,1-2H3,(H,23,26)/t13-/m0/s1
定義日:	2022-06-20
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide

L7L

L7L
表記:	(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
組成式:	C19 H27 Cl2 N3 O3 S2
SMILES:	CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2
InChi:	InChI=1S/C19H27Cl2N3O3S2/c1-23(2)7-9-29-28-8-5-22-18(26)13-4-3-6-24(12-13)19(27)14-10-15(20)17(25)16(21)11-14/h10-11,13,25H,3-9,12H2,1-2H3,(H,22,26)/t13-/m0/s1
定義日:	2022-06-20
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide

L7U

L7U
表記:	~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
組成式:	C26 H37 N3 O3 S2
SMILES:	COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
InChi:	InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1
定義日:	2022-06-20
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

IWE

IWE
表記:	Azosemide
組成式:	C12 H11 Cl N6 O2 S2
SMILES:	N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3
InChi:	InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
別名:	2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
定義日:	2022-04-14
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide

IWJ

IWJ
表記:	(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one
組成式:	C40 H56 O4
SMILES:	CC(=CC=CC=C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
InChi:	InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40+/m0/s1
別名:	Prasinoxanthin
定義日:	2022-07-21
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one

GJ6

GJ6
表記:	(5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
組成式:	C13 H19 N O3
SMILES:	CC(C)N[CH]1CCc2c(O)c(O)ccc2[CH]1O
InChi:	InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1
定義日:	2022-05-13
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(5~{R},6~{R})-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

GO4

GO4
表記:	5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide
組成式:	C28 H25 F N6 O2
SMILES:	C[CH](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
InChi:	InChI=1S/C28H25FN6O2/c1-16(18-4-3-5-21(29)12-18)30-27(37)23-15-34(2)24-9-8-19(13-22(23)24)20-10-11-35-25(14-20)31-28(33-35)32-26(36)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,30,37)(H,32,33,36)/t16-/m0/s1
定義日:	2022-05-16
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-~{N}-[(1~{S})-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide

IAT

IAT
表記:	[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
組成式:	C26 H21 N3 O6 S
SMILES:	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
InChi:	InChI=1S/C26H21N3O6S/c30-19-7-1-16(2-8-19)24-22-13-23(26(34-22)25(24)17-3-9-20(31)10-4-17)36(32,33)35-21-11-5-18(6-12-21)29-15-27-14-28-29/h1-12,14-15,22-23,26,30-31H,13H2/t22-,23+,26+/m0/s1
定義日:	2022-06-24
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

IC7

IC7
表記:	[4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate
組成式:	C27 H20 F3 N3 O5 S
SMILES:	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6
InChi:	InChI=1S/C27H20F3N3O5S/c28-27(29,30)18-5-11-21(12-6-18)38-39(35,36)23-13-22-24(16-3-9-20(34)10-4-16)25(26(23)37-22)17-1-7-19(8-2-17)33-15-31-14-32-33/h1-12,14-15,22-23,26,34H,13H2/t22-,23+,26+/m0/s1
定義日:	2022-06-27
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	[4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

ID7

ID7
表記:	(3R)-piperidine-3-carboxylic acid
組成式:	C6 H11 N O2
SMILES:	OC(=O)[CH]1CCCNC1
InChi:	InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
別名:	(R)-nipecotic acid
定義日:	2022-06-27
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	(3~{R})-piperidine-3-carboxylic acid

KOF

KOF
表記:	beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate
組成式:	C10 H21 O12 P
SMILES:	OC[CH]1O[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[CH](O)[CH]1O
InChi:	InChI=1S/C10H21O12P/c11-1-6-8(15)9(16)10(22-6)20-2-4(12)7(14)5(13)3-21-23(17,18)19/h4-16H,1-3H2,(H2,17,18,19)/t4-,5+,6+,7-,8+,9+,10+/m0/s1
別名:	(2R,3S,4S)-5-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2,3,4-trihydroxypentyl hydrogen phosphate
定義日:	2022-05-31
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

OX8

OX8
表記:	1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone
組成式:	C18 H32 N4 O6
SMILES:	ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
InChi:	InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)
定義日:	2022-09-27
最終更新日:	2023-04-21
公開日:	2023-04-26
識別子（ID）:	1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone

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