Chemie クエリの検索結果 - 日本蛋白質構造データバンク

English 日本語简体中文繁體中文 한국어

✖

ﾒﾆｭｰ

RCSB PDB PDBe BMRB Adv. Search Search help

PDB ウェブページステータス検索化合物検索: 35504 件 BIRD

Y4L

Y4L
表記:	((4-Chlorophenyl)sulfamoyl))dimethylamine
組成式:	C8 H11 Cl N2 O2 S
SMILES:	Clc1ccc(NS(=O)(=O)N(C)C)cc1
InChi:	InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)10-8-5-3-7(9)4-6-8/h3-6,10H,1-2H3
定義日:	2015-02-06
最終更新日:	2015-09-12
公開日:	2015-08-26
識別子（ID）:	N'-(4-chlorophenyl)-N,N-dimethylsulfuric diamide

VVX

VVX
表記:	6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
組成式:	C26 H28 N6 O
SMILES:	CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
InChi:	InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
定義日:	2015-08-26
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

2SG

2SG
表記:	guanosine phosphorodithioate
組成式:	C10 H16 N5 O6 P S2
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(O)(S)S
InChi:	InChI=1S/C10H16N5O6PS2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(21-9)1-20-22(19,23)24/h2-3,5-6,9,16-17,19,22-24H,1H2,(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
定義日:	2014-09-22
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	5'-O-[hydroxy(disulfanyl)-lambda~5~-phosphanyl]guanosine

41B

41B
表記:	1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one
組成式:	C22 H22 Cl F N4 O3
SMILES:	Clc1ccc(cc1F)C(N2C(=O)C=C(C=C2)c3nc(ncc3)NC4CCOCC4)CO
InChi:	InChI=1S/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/m1/s1
定義日:	2015-01-08
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one

48C

48C
表記:	5'-(D-alanylamino)-5'-deoxyuridine
組成式:	C12 H18 N4 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C
InChi:	InChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1
定義日:	2015-02-12
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	5'-(D-alanylamino)-5'-deoxyuridine

48E

48E
表記:	5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
組成式:	C20 H22 N6 O7
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO
InChi:	InChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1
定義日:	2015-02-12
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine

48O

48O
表記:	5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
組成式:	C12 H17 N6 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C
InChi:	InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1
定義日:	2015-02-12
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine

49D

49D
表記:	6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:	C18 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
InChi:	InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
定義日:	2015-02-16
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

49E

49E
表記:	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:	C18 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
InChi:	InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m1/s1
定義日:	2015-02-16
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

55S

55S
表記:	6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
組成式:	C20 H25 N5 O3 S
SMILES:	c4c(Nc3nc1ncnc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O
InChi:	InChI=1S/C20H25N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H2,21,22,23,24,25)
定義日:	2015-07-30
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine

55U

55U
表記:	N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
組成式:	C19 H23 N5
SMILES:	c3(c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN
InChi:	InChI=1S/C19H23N5/c1-24(2)15-8-6-14(7-9-15)17-13-18-16(5-3-11-21-18)19(23-17)22-12-4-10-20/h3,5-9,11,13H,4,10,12,20H2,1-2H3,(H,22,23)
定義日:	2015-07-30
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine

OKO

OKO
表記:	N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE
組成式:	C24 H28 N6 O5 S
SMILES:	COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4
InChi:	InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+
定義日:	2015-08-26
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

3RB

3RB
表記:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
組成式:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1c(cccc1)CCCC2)C)C
InChi:	InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
定義日:	2014-10-13
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid

3SV

3SV
表記:	(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
組成式:	C23 H40 O2
SMILES:	O=C(O)CC(C)CCCC(C=C1C(=C(CC)CCC1)CCC(C)C)C
InChi:	InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1
定義日:	2014-10-21
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid

3T2

3T2
表記:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
組成式:	C24 H36 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
InChi:	InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
定義日:	2014-10-22
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

3UL

3UL
表記:	N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
組成式:	C18 H18 F3 N3 O
SMILES:	FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
InChi:	InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
定義日:	2014-11-05
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

DF4

DF4
表記:	(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
組成式:	C11 H16 F N O8
SMILES:	[O-]C(=O)C1=[O+]C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO
InChi:	InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1
定義日:	2014-12-05
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate (non-preferred name)

2JV

2JV
表記:	N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine
組成式:	C26 H25 N6 O7 P
SMILES:	O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c(N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O
InChi:	InChI=1S/C26H25N6O7P/c27-16-7-3-12-1-2-13-4-8-17(15-6-5-14(16)21(12)22(13)15)29-26-30-24-23(25(34)31-26)28-11-32(24)20-9-18(33)19(39-20)10-38-40(35,36)37/h1-8,11,18-20,33,35-37,40H,9-10,27H2,(H2,29,30,31,34)/t18-,19+,20+/m0/s1
定義日:	2013-11-12
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine

4JW

4JW
表記:	(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
組成式:	C16 H15 N O3
SMILES:	c1ccc(cc1)N(C(=O)C3COc2ccccc2O3)C
InChi:	InChI=1S/C16H15NO3/c1-17(12-7-3-2-4-8-12)16(18)15-11-19-13-9-5-6-10-14(13)20-15/h2-10,15H,11H2,1H3/t15-/m0/s1
定義日:	2015-03-24
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

4K2

4K2
表記:	quinolin-8-yl piperidine-1-carboxylate
組成式:	C15 H16 N2 O2
SMILES:	c2cc1cccnc1c(c2)OC(=O)N3CCCCC3
InChi:	InChI=1S/C15H16N2O2/c18-15(17-10-2-1-3-11-17)19-13-8-4-6-12-7-5-9-16-14(12)13/h4-9H,1-3,10-11H2
定義日:	2015-03-25
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	quinolin-8-yl piperidine-1-carboxylate

4K3

4K3
表記:	N-phenyl-3-sulfanylpropanamide
組成式:	C9 H11 N O S
SMILES:	c1ccc(cc1)NC(CCS)=O
InChi:	InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
定義日:	2015-03-25
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	N-phenyl-3-sulfanylpropanamide

4LE

4LE
表記:	(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
組成式:	C3 H2 Cl F5 O
SMILES:	(1R)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether
InChi:	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1
定義日:	2015-04-10
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

4OO

4OO
表記:	4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
組成式:	C9 H11 N4 O2
SMILES:	N(=[N+]=N)c1ccc(CC(C(O)=O)N)cc1
InChi:	InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8,11H,5,10H2/p+1/t8-/m0/s1
定義日:	2015-04-29
最終更新日:	2015-09-11
公開日:	2015-09-16
識別子（ID）:	4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine

3WF

3WF
表記:	Ethinyl estradiol
組成式:	C20 H24 O2
SMILES:	Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
InChi:	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
定義日:	2014-11-26
最終更新日:	2015-09-04
公開日:	2015-09-09
識別子（ID）:	(9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol

3WG

3WG
表記:	Trans-nonachlor
組成式:	C10 H5 Cl9
SMILES:	ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(Cl)C3(Cl)Cl
InChi:	InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
定義日:	2014-11-26
最終更新日:	2015-09-04
公開日:	2015-09-09
識別子（ID）:	(1R,2r,3S,3aR,4S,7R,7aS)-1,2,3,4,5,6,7,8,8-nonachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene

<1050 1051 1052 1053 1054 1055 105610571058 1059 1060 1061 1062 1063 1064 1065 >

224931

件を2024-09-11に公開中

PDB statistics

PDBj update info

Contact PDBj

numon