Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 39937 results BIRD

PUO

PUO
Name:	1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:	C24 H24 Cl F N2 O3
SMILES:	CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
InChi:	InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1
Definition date:	2022-10-04
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

O7O

O7O
Name:	2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
Formula:	C16 H16 Cl N3 O2 S
SMILES:	OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1
InChi:	InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
Definition date:	2022-08-30
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid

W0U

W0U
Name:	[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
Formula:	C14 H22 N7 O7 P
SMILES:	C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C14H22N7O7P/c1-6(22)9(15)13(24)20-29(25,26)27-3-7-2-8(23)14(28-7)21-5-19-10-11(16)17-4-18-12(10)21/h4-9,14,22-23H,2-3,15H2,1H3,(H2,16,17,18)(H2,20,24,25,26)/t6-,7-,8-,9-,14+/m0/s1
Definition date:	2023-04-24
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid

XY6

XY6
Name:	2,3-di-O-sulfo-beta-D-xylopyranose
Formula:	C5 H10 O11 S2
SMILES:	OC1OCC(O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:	InChI=1S/C5H10O11S2/c6-2-1-14-5(7)4(16-18(11,12)13)3(2)15-17(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)/t2-,3+,4-,5-/m1/s1
Definition date:	2022-08-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2,3-di-O-sulfo-beta-D-xylopyranose

W2L

W2L
Name:	(4~{S},6~{S})-4,6-dimethyloctanoic acid
Formula:	C10 H20 O2
SMILES:	CC[CH](C)C[CH](C)CCC(O)=O
InChi:	InChI=1S/C10H20O2/c1-4-8(2)7-9(3)5-6-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m0/s1
Definition date:	2022-07-05
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(4~{S},6~{S})-4,6-dimethyloctanoic acid

YGI

YGI
Name:	{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
Formula:	C11 H10 N4 O2 S2
SMILES:	O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
InChi:	InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)
Definition date:	2023-06-14
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid

ZKK

ZKK
Name:	(2S)-Methylsuccinyl-CoA
Formula:	C26 H42 N7 O19 P3 S
SMILES:	C[CH](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1
Synonyms:	(3S)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid
Definition date:	2023-06-28
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(3~{S})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid

YWX

YWX
Name:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Formula:	C19 H13 F3 N6 O
SMILES:	O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:	InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
Synonyms:	inhibitor CT1, bound form
Definition date:	2023-03-02
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one

YX2

YX2
Name:	3-propanamido-1-benzofuran-2-carboxamide
Formula:	C12 H12 N2 O3
SMILES:	CCC(=O)Nc1c2ccccc2oc1C(N)=O
InChi:	InChI=1S/C12H12N2O3/c1-2-9(15)14-10-7-5-3-4-6-8(7)17-11(10)12(13)16/h3-6H,2H2,1H3,(H2,13,16)(H,14,15)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	3-propanamido-1-benzofuran-2-carboxamide

YX6

YX6
Name:	N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
Formula:	C9 H11 N3 O2 S
SMILES:	O=C(NC1CCC(=O)NC1)c1cscn1
InChi:	InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m1/s1
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide

YXH

YXH
Name:	1-(1H-benzimidazol-2-yl)methanamine
Formula:	C8 H9 N3
SMILES:	NCc1nc2ccccc2[NH]1
InChi:	InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-(1H-benzimidazol-2-yl)methanamine

YXK

YXK
Name:	[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
Formula:	C7 H6 F3 N3
SMILES:	FC(F)(F)Cn1ccnc1CC#N
InChi:	InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

YXO

YXO
Name:	1-(difluoromethyl)-1H-indol-5-amine
Formula:	C9 H8 F2 N2
SMILES:	FC(F)n1ccc2cc(N)ccc21
InChi:	InChI=1S/C9H8F2N2/c10-9(11)13-4-3-6-5-7(12)1-2-8(6)13/h1-5,9H,12H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-(difluoromethyl)-1H-indol-5-amine

YXY

YXY
Name:	4,4-difluorocyclohexane-1-carboxamide
Formula:	C7 H11 F2 N O
SMILES:	FC1(F)CCC(CC1)C(N)=O
InChi:	InChI=1S/C7H11F2NO/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H2,10,11)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	4,4-difluorocyclohexane-1-carboxamide

YYI

YYI
Name:	5-(difluoromethoxy)pyridin-2(3H)-one
Formula:	C6 H5 F2 N O2
SMILES:	O=C1CC=C(OC(F)F)C=N1
InChi:	InChI=1S/C6H5F2NO2/c7-6(8)11-4-1-2-5(10)9-3-4/h1,3,6H,2H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	5-(difluoromethoxy)pyridin-2(3H)-one

UU0

UU0
Name:	9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
Formula:	C24 H32 O6
SMILES:	C[CH]1C[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]2(C)[C]1(O)C(=O)COC(C)=O
InChi:	InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18-,20+,21+,22+,23+,24-/m1/s1
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12

W5R

W5R
Name:	dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
Formula:	C25 H34 F3 N3 O4
SMILES:	COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
InChi:	InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
Definition date:	2023-05-03
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate

Z1L

Z1L
Name:	1-anilinocyclopropane-1-carboxylic acid
Formula:	C10 H11 N O2
SMILES:	O=C(O)C1(Nc2ccccc2)CC1
InChi:	InChI=1S/C10H11NO2/c12-9(13)10(6-7-10)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-anilinocyclopropane-1-carboxylic acid

Z2Z

Z2Z
Name:	8-(methanesulfonyl)quinoline
Formula:	C10 H9 N O2 S
SMILES:	CS(=O)(=O)c1cccc2cccnc12
InChi:	InChI=1S/C10H9NO2S/c1-14(12,13)9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	8-(methanesulfonyl)quinoline

ODF

ODF
Name:	5-oxidanyl-1~{H}-pyrimidine-2,4-dione
Formula:	C4 H4 N2 O3
SMILES:	OC1=CNC(=O)NC1=O
InChi:	InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
Synonyms:	5-Hydroxy-2,4(1H,3H)-pyrimidinedion
Definition date:	2023-01-31
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	5-oxidanyl-1~{H}-pyrimidine-2,4-dione

Z3H

Z3H
Name:	N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide
Formula:	C10 H13 N O3 S
SMILES:	CS(=O)(=O)NC1CCOc2ccccc21
InChi:	InChI=1S/C10H13NO3S/c1-15(12,13)11-9-6-7-14-10-5-3-2-4-8(9)10/h2-5,9,11H,6-7H2,1H3/t9-/m1/s1
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide

Z3O

Z3O
Name:	(3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole
Formula:	C15 H18 N2
SMILES:	CC1C=CN(CC2C=Nc3ccccc23)CC1
InChi:	InChI=1S/C15H18N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-6,8,10,12-13H,7,9,11H2,1H3/t12-,13+/m0/s1
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole

Z4X

Z4X
Name:	2-ethoxy-3-fluoro-N,N-dimethylbenzamide
Formula:	C11 H14 F N O2
SMILES:	CCOc1c(cccc1F)C(=O)N(C)C
InChi:	InChI=1S/C11H14FNO2/c1-4-15-10-8(11(14)13(2)3)6-5-7-9(10)12/h5-7H,4H2,1-3H3
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2-ethoxy-3-fluoro-N,N-dimethylbenzamide

Z5C

Z5C
Name:	5-(methoxymethyl)-1,2-oxazole-3-carboxamide
Formula:	C6 H8 N2 O3
SMILES:	O=C(N)c1cc(COC)on1
InChi:	InChI=1S/C6H8N2O3/c1-10-3-4-2-5(6(7)9)8-11-4/h2H,3H2,1H3,(H2,7,9)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	5-(methoxymethyl)-1,2-oxazole-3-carboxamide

S2F

S2F
Name:	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
Formula:	C22 H28 F2 O5
SMILES:	O[CH]1C[CH](O)[CH](C=CC(F)(F)COc2ccccc2)[CH]1CC=CCCCC(O)=O
InChi:	InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
Synonyms:	Tafluprost acid
Definition date:	2023-04-08
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid

<169 170 171 172 173 174 175176177 178 179 180 181 182 183 184 >

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon