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PDB Info pages Status search Chemie search: 36733 results BIRD

V2G

V2G
Name:	2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid
Formula:	C12 H17 N6 O8 P
SMILES:	N(CC(O)=O)P(O)(=O)OCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChi:	InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1
Definition date:	2020-06-19
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}acetic acid (non-preferred name)

V4M

V4M
Name:	2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide
Formula:	C22 H18 Cl F2 N3 O4
SMILES:	c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C(F)(F)c3ccc(cc3)Cl)=O)=O
InChi:	InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/t17-/m0/s1
Definition date:	2020-06-26
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide

VEG

VEG
Name:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Formula:	C25 H33 N3 O4
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChi:	InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate

VEJ

VEJ
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C24 H33 N3 O3
SMILES:	N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2
InChi:	InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEM

VEM
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C23 H31 N3 O3
SMILES:	N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
InChi:	InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEP

VEP
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C25 H33 N3 O3
SMILES:	N(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC
InChi:	InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEV

VEV
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C21 H27 N3 O2
SMILES:	N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)(C)C)C(CC)=O
InChi:	InChI=1S/C21H27N3O2/c1-6-18(25)24(17-11-9-16(10-12-17)21(2,3)4)19(20(26)22-5)15-8-7-13-23-14-15/h7-14,19H,6H2,1-5H3,(H,22,26)/t19-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEY

VEY
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C22 H29 N3 O2
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O
InChi:	InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

E9X

E9X
Name:	1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Formula:	C21 H27 Cl N6 O
SMILES:	CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3ccc(Cl)cc3
InChi:	InChI=1S/C21H27ClN6O/c1-21(2)26-19(23)25-20(24)28(21)29-14-6-13-27(15-16-7-4-3-5-8-16)18-11-9-17(22)10-12-18/h3-5,7-12H,6,13-15H2,1-2H3,(H4,23,24,25,26)
Definition date:	2019-11-28
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

EA0

EA0
Name:	2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide
Formula:	C13 H17 Cl N6 O2
SMILES:	CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
InChi:	InChI=1S/C13H17ClN6O2/c1-13(2)19-11(15)18-12(16)20(13)22-7-10(21)17-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,17,21)(H4,15,16,18,19)
Definition date:	2019-11-28
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-~{N}-(4-chlorophenyl)ethanamide

EBR

EBR
Name:	[(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C16 H19 N2 O6 P
SMILES:	CC1=C(O)C(=CN=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O
InChi:	InChI=1S/C16H19N2O6P/c1-11-16(20)15(13(8-18-11)10-24-25(21,22)23)9-17-7-6-12-2-4-14(19)5-3-12/h2-5,7-9,18-20H,6,10H2,1H3,(H2,21,22,23)/b15-9-,17-7-
Definition date:	2019-12-06
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	[(4~{Z})-4-[[(~{Z})-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1~{H}-pyridin-3-yl]methyl dihydrogen phosphate

F8U

F8U
Name:	(2R,3R)-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
Formula:	C4 H10 O8 S2
SMILES:	O[CH](C[S](O)(=O)=O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C4H10O8S2/c5-3(1-13(7,8)9)4(6)2-14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/t3-,4-/m0/s1
Definition date:	2020-04-15
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(2~{R},3~{R})-2,3-bis(oxidanyl)butane-1,4-disulfonic acid

FFU

FFU
Name:	N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole-2-carboxamide
Formula:	C17 H20 F2 N2 O
SMILES:	CC1(C)CCC(CC1)NC(=O)c2[nH]c3cc(F)cc(F)c3c2
InChi:	InChI=1S/C17H20F2N2O/c1-17(2)5-3-11(4-6-17)20-16(22)15-9-12-13(19)7-10(18)8-14(12)21-15/h7-9,11,21H,3-6H2,1-2H3,(H,20,22)
Definition date:	2020-05-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	~{N}-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1~{H}-indole-2-carboxamide

FG0

FG0
Name:	1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
Formula:	C20 H23 N O3 S
SMILES:	C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1
InChi:	InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
Definition date:	2020-05-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

FXU

FXU
Name:	(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
Formula:	C12 H15 F3 N2 O4 S
SMILES:	C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:	InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(2~{R})-2-azanyl-4-methylsulfonyl-~{N}-[3-(trifluoromethyloxy)phenyl]butanamide

FXX

FXX
Name:	(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
Formula:	C11 H11 F3 N2 O4
SMILES:	N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:	InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(3~{R})-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid

FY6

FY6
Name:	(1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
Formula:	C14 H17 Cl N2 O
SMILES:	C[CH](O)c1nccn1CCCc2ccc(Cl)cc2
InChi:	InChI=1S/C14H17ClN2O/c1-11(18)14-16-8-10-17(14)9-2-3-12-4-6-13(15)7-5-12/h4-8,10-11,18H,2-3,9H2,1H3/t11-/m0/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol

FY9

FY9
Name:	(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
Formula:	C26 H32 N2 O5 S
SMILES:	C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
InChi:	InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one

FYF

FYF
Name:	(1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
Formula:	C15 H15 N3 O2
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)c3ccccc3
InChi:	InChI=1S/C15H15N3O2/c1-11(19)15-16-7-8-18(15)10-13-9-14(20-17-13)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m0/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(1~{S})-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol

FYL

FYL
Name:	2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
Formula:	C21 H24 N4 O5
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
InChi:	InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-azanyl-2-[[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol

FZ0

FZ0
Name:	2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
Formula:	C9 H9 F3 N2 O2
SMILES:	NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChi:	InChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide

FZ3

FZ3
Name:	1-[3-(4-chlorophenyl)propyl]imidazole
Formula:	C12 H13 Cl N2
SMILES:	Clc1ccc(CCCn2ccnc2)cc1
InChi:	InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	1-[3-(4-chlorophenyl)propyl]imidazole

FZ6

FZ6
Name:	(2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide
Formula:	C10 H11 F3 N2 O3
SMILES:	N[CH](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:	InChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-2-6(4-7)15-9(17)8(14)5-16/h1-4,8,16H,5,14H2,(H,15,17)/t8-/m1/s1
Definition date:	2020-07-08
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(2~{R})-2-azanyl-3-oxidanyl-~{N}-[3-(trifluoromethyloxy)phenyl]propanamide

GWF

GWF
Name:	Tropifexor
Formula:	C29 H25 F4 N3 O5 S
SMILES:	OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
InChi:	InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
Definition date:	2020-09-29
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-[(1~{R},5~{S})-3-[[5-cyclopropyl-3-[2-(trifluoromethyloxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoranyl-1,3-benzothiazole-6-carboxylic acid

H73

H73
Name:	5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
Formula:	C27 H36 N12 O7 S
SMILES:	C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N5)N)N=6)=O
InChi:	InChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
Definition date:	2020-10-09
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine

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