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Q3D

Q3D
Name:	8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
Formula:	C24 H22 F N5 O3 S
SMILES:	n2c(n1c(c(S(=O)(=O)C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5c6CCO5
InChi:	InChI=1S/C24H22FN5O3S/c1-34(31,32)23-22-17(15-4-6-20(26-10-15)14-2-3-14)11-27-24(30(22)13-29-23)28-12-18-16-8-9-33-21(16)7-5-19(18)25/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,27,28)
Definition date:	2019-09-11
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine

D6R

D6R
Name:	6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
Formula:	C18 H15 N O4
SMILES:	COc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34
InChi:	InChI=1S/C18H15NO4/c1-19-13-9-10-8-11(21-2)4-6-14(10)23-17-15(22-3)7-5-12(16(13)17)18(19)20/h4-9H,1-3H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D6U

D6U
Name:	16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
Formula:	C23 H18 N2 O4
SMILES:	COc1ccc2C(=O)N(C)C3=Cc4cc(OCc5ccccn5)ccc4Oc1c23
InChi:	InChI=1S/C23H18N2O4/c1-25-18-12-14-11-16(28-13-15-5-3-4-10-24-15)6-8-19(14)29-22-20(27-2)9-7-17(21(18)22)23(25)26/h3-12H,13H2,1-2H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D7F

D7F
Name:	6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
Formula:	C23 H26 N2 O4
SMILES:	CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34
InChi:	InChI=1S/C23H26N2O4/c1-5-25(6-2)11-12-28-16-7-9-19-15(13-16)14-18-21-17(23(26)24(18)3)8-10-20(27-4)22(21)29-19/h7-10,13-14H,5-6,11-12H2,1-4H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D7L

D7L
Name:	6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
Formula:	C17 H13 N O4
SMILES:	COc1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23
InChi:	InChI=1S/C17H13NO4/c1-18-12-8-9-7-10(19)3-5-13(9)22-16-14(21-2)6-4-11(15(12)16)17(18)20/h3-8,19H,1-2H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D7R

D7R
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
Formula:	C20 H16 F2 N4 O4 S
SMILES:	Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
InChi:	InChI=1S/C20H16F2N4O4S/c1-11-5-16(26-10-24-25-19(27)18(11)26)14-6-12(9-31(2,28)29)8-23-20(14)30-17-4-3-13(21)7-15(17)22/h3-8,10H,9H2,1-2H3,(H,25,27)
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2~{H}-pyrrolo[1,2-d][1,2,4]triazin-1-one

D7U

D7U
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C21 H17 F2 N3 O4 S
SMILES:	Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
InChi:	InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

D7X

D7X
Name:	N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
Formula:	C21 H19 N3 O4 S
SMILES:	Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
InChi:	InChI=1S/C21H19N3O4S/c1-14-12-18(24-11-10-22-21(25)20(14)24)17-13-15(23-29(2,26)27)8-9-19(17)28-16-6-4-3-5-7-16/h3-13,23H,1-2H3,(H,22,25)
Definition date:	2019-07-16
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	~{N}-[3-(8-methyl-1-oxidanylidene-2~{H}-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide

D89

D89
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C22 H19 F2 N3 O4 S
SMILES:	CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
InChi:	InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-6,8-11H,3,7,12H2,1-2H3
Definition date:	2019-07-16
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4~{H}-pyrrolo[1,2-a]pyrazin-1-one

D9C

D9C
Name:	4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
Formula:	C20 H19 N O5
SMILES:	CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34
InChi:	InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3
Definition date:	2019-07-24
Last modified:	2020-07-03
Release date:	2020-07-08

EXR

EXR
Name:	(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid
Formula:	C11 H11 N O2 S
SMILES:	N[CH](Cc1csc2ccccc12)C(O)=O
InChi:	InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1
Synonyms:	3-(3-Benzothienyl)-D-alanine
Definition date:	2020-02-17
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{R})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid

G2B

G2B
Name:	1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea
Formula:	C5 H13 N3 O2
SMILES:	C[CH](O)[CH](N)CNC(N)=O
InChi:	InChI=1S/C5H13N3O2/c1-3(9)4(6)2-8-5(7)10/h3-4,9H,2,6H2,1H3,(H3,7,8,10)/t3-,4+/m0/s1
Definition date:	2018-08-22
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea

FE6

FE6
Name:	1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
Formula:	C12 H8 Br Cl F N5
SMILES:	Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
InChi:	InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)
Definition date:	2020-05-03
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine

FEU

FEU
Name:	4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
Formula:	C14 H11 Cl F3 N5 O
SMILES:	COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F
InChi:	InChI=1S/C14H11ClF3N5O/c1-24-10-4-8(14(16,17)18)3-2-7(10)6-23-12-9(5-20-23)11(15)21-13(19)22-12/h2-5H,6H2,1H3,(H2,19,21,22)
Definition date:	2020-05-03
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine

I35

I35
Name:	[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Formula:	C17 H33 O19 P3
SMILES:	CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
InChi:	InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14-,15-,16+,17-/m1/s1
Definition date:	2019-08-16
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate

GN3

GN3
Name:	[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
Formula:	C10 H18 N6 O16 P4
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)N[P](O)(O)=O)[CH]3O
InChi:	InChI=1S/C10H18N6O16P4/c11-10-13-7-4(8(18)14-10)12-2-16(7)9-5(17)6(31-34(22,23)15-33(19,20)21)3(30-9)1-29-36(27,28)32-35(24,25)26/h2-3,5-6,9,17H,1H2,(H,27,28)(H2,24,25,26)(H3,11,13,14,18)(H4,15,19,20,21,22,23)/t3-,5-,6-,9-/m1/s1
Definition date:	2019-06-24
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

GTH

GTH
Name:	3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCOPYRANOSIDE]
Formula:	C18 H32 N2 O13
SMILES:	O=C(O)C(N)C(OC2OC(C(O)C(OC1OC(C(O)C(O)C1O)CO)C2NC(=O)C)CO)C
InChi:	InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17-,18+/m1/s1
Synonyms:	GLYCOSYLATED THREONINE
Definition date:	1999-07-08
Last modified:	2020-07-03
Identifier:	(2S,3R)-3-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)

BWB

BWB
Name:	(2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid
Formula:	C8 H15 N O7
SMILES:	N[CH](COC1OCC(O)C(O)C1O)C(O)=O
InChi:	InChI=1S/C8H15NO7/c9-3(7(13)14)1-15-8-6(12)5(11)4(10)2-16-8/h3-6,8,10-12H,1-2,9H2,(H,13,14)/t3-,4?,5?,6?,8?/m0/s1
Definition date:	2017-10-20
Last modified:	2020-07-03
Release date:	2018-10-31
Identifier:	(2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid

KFT

KFT
Name:	(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
Formula:	C11 H22 N2 O4
SMILES:	CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C11H22N2O4/c1-2-3-4-5-12-11(17)8-10(16)9(15)7(6-14)13-8/h7-10,13-16H,2-6H2,1H3,(H,12,17)/t7-,8+,9+,10-/m1/s1
Definition date:	2019-05-20
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide

KFW

KFW
Name:	(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
Formula:	C6 H13 N O2
SMILES:	OC[CH]1NCCC[CH]1O
InChi:	InChI=1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol

KG5

KG5
Name:	(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C27 H37 N O7
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
InChi:	InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

KG8

KG8
Name:	(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
Formula:	C17 H22 N2 O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12
InChi:	InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

KGB

KGB
Name:	(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
Formula:	C15 H23 N O5
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2
InChi:	InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol

KGE

KGE
Name:	(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
Formula:	C6 H11 N O2
SMILES:	OC[CH]1NCC=C[CH]1O
InChi:	InChI=1S/C6H11NO2/c8-4-5-6(9)2-1-3-7-5/h1-2,5-9H,3-4H2/t5-,6+/m0/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol

KGZ

KGZ
Name:	1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
Formula:	C28 H33 F N6 O2
SMILES:	NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N
InChi:	InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h4,6-9,17,22,24H,1-3,5,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1
Definition date:	2019-05-21
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide

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