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7PR

7PR
Name:	praseodymium triacetate
Formula:	C6 H9 O6 Pr
SMILES:	C(=O)(C)O[Pr](OC(C)=O)OC(=O)C
InChi:	InChI=1S/3C2H4O2.Pr/c3*1-2(3)4
Definition date:	2017-09-26
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	praseodymium triacetate

7W0

7W0
Name:	2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
Formula:	C26 H22 N2 O5
SMILES:	Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
InChi:	InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)
Definition date:	2017-01-31
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid

7W3

7W3
Name:	2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
Formula:	C21 H17 F3 N2 O5
SMILES:	Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
InChi:	InChI=1S/C21H17F3N2O5/c1-11-17(19(29)20(25)30)18-14(7-4-8-15(18)31-10-16(27)28)26(11)9-12-5-2-3-6-13(12)21(22,23)24/h2-8H,9-10H2,1H3,(H2,25,30)(H,27,28)
Definition date:	2017-01-31
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid

7W6

7W6
Name:	2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
Formula:	C20 H17 Br N2 O5
SMILES:	Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
InChi:	InChI=1S/C20H17BrN2O5/c1-11-17(19(26)20(22)27)18-14(6-3-7-15(18)28-10-16(24)25)23(11)9-12-4-2-5-13(21)8-12/h2-8H,9-10H2,1H3,(H2,22,27)(H,24,25)
Definition date:	2017-01-31
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid

7W9

7W9
Name:	2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
Formula:	C24 H20 N2 O5
SMILES:	Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
InChi:	InChI=1S/C24H20N2O5/c1-14-21(23(29)24(25)30)22-18(10-5-11-19(22)31-13-20(27)28)26(14)12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H2,25,30)(H,27,28)
Definition date:	2017-01-31
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid

7Y3

7Y3
Name:	1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
Formula:	C7 H5 Br N2 O2 S2
SMILES:	Brc1sc(cc1)[S](=O)(=O)n2cccn2
InChi:	InChI=1S/C7H5BrN2O2S2/c8-6-2-3-7(13-6)14(11,12)10-5-1-4-9-10/h1-5H
Definition date:	2017-02-08
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	1-(5-bromanylthiophen-2-yl)sulfonylpyrazole

C1Z

C1Z
Name:	guanosine 3'-diphosphate 5'-triphosphate
Formula:	C10 H18 N5 O20 P5
SMILES:	NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O)c2N1
InChi:	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:	2017-11-07
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

8SX

8SX
Name:	preaustinoid A1
Formula:	C26 H36 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-01-19
Release date:	2018-01-24

8T0

8T0
Name:	preaustinoid A2
Formula:	C26 H34 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-01-19
Release date:	2018-01-24

8T9

8T9
Name:	preaustinoid A3
Formula:	C26 H32 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate

8TC

8TC
Name:	berkeleyone A
Formula:	C26 H38 O6
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
Definition date:	2017-09-14
Last modified:	2018-01-19
Release date:	2018-01-24

8KL

8KL
Name:	9-O-3'-quinolinium propylberberine
Formula:	C31 H28 N2 O4
SMILES:	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
InChi:	InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2
Definition date:	2017-07-26
Last modified:	2018-01-19
Release date:	2018-01-24

8R0

8R0
Name:	(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
Formula:	C17 H16 N2 O2
SMILES:	CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
InChi:	InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1
Definition date:	2017-08-29
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	(3~{R})-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

8R6

8R6
Name:	(2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
Formula:	C22 H25 N5 O9
SMILES:	CC1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
InChi:	InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1
Definition date:	2017-08-30
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	(2~{S})-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid

DYD

DYD
Name:	(2S,5S)-hexane-2,5-diol
Formula:	C6 H14 O2
SMILES:	CC(CCC(C)O)O
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
Definition date:	2017-11-15
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	(2S,5S)-hexane-2,5-diol

EC7

EC7
Name:	(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
Formula:	C18 H35 N3 O
SMILES:	C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
InChi:	InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3
Definition date:	2017-12-21
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide

XDT

XDT
Name:	O-methyl-D-allothreonine
Formula:	C5 H11 N O3
SMILES:	NC(C(=O)O)C(OC)C
InChi:	InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
Definition date:	2013-06-06
Last modified:	2018-01-16
Identifier:	O-methyl-D-allothreonine

YE5

YE5
Name:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
Formula:	C17 H16 N4 O2
SMILES:	CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
InChi:	InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
Definition date:	2016-12-16
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone

4MI

4MI
Name:	4-methylsulfanylbenzoic acid
Formula:	C8 H8 O2 S
SMILES:	CSc1ccc(cc1)C(O)=O
InChi:	InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Definition date:	2016-07-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-methylsulfanylbenzoic acid

J3I

J3I
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C21 H32 N6 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
InChi:	InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
Definition date:	2016-12-13
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

83S

83S
Name:	5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
Formula:	C19 H19 N O3
SMILES:	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:	InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
Definition date:	2016-12-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde

9XT

9XT
Name:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula:	C16 H15 N7 O
SMILES:	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

9XW

9XW
Name:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Formula:	C19 H26 N4 O4 S
SMILES:	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:	InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide

9Y1

9Y1
Name:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C14 H7 F4 N3 O2 S
SMILES:	c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChi:	InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
Definition date:	2017-06-26
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

9Y2

9Y2
Name:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Formula:	C16 H17 F2 N3 O2 S
SMILES:	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
InChi:	InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide

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