Chemie Search results for query - 日本蛋白质结构数据库

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: 44311 results BIRD

IF1

IF1
Name:	(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
Formula:	C17 H18 F5 N2 O7 P
SMILES:	C(C2CC(N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(/C(F)(F)F)=C(/F)F)(O)=O
InChi:	InChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1
Definition date:	2020-08-27
Last modified:	2021-01-01
Release date:	2021-01-06
Identifier:	(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid

EKL

EKL
Name:	6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:	C28 H30 N2 O4 S
SMILES:	CCn1c2ccc(OC3CCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
InChi:	InChI=1S/C28H30N2O4S/c1-3-30-26-14-10-20(28(31)29-18-19-8-12-23(13-9-19)35(32,33)4-2)16-24(26)25-17-22(11-15-27(25)30)34-21-6-5-7-21/h8-17,21H,3-7,18H2,1-2H3,(H,29,31)
Definition date:	2020-01-08
Last modified:	2021-01-01
Release date:	2021-01-06
Identifier:	6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

ENR

ENR
Name:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
Formula:	C27 H30 N2 O4 S
SMILES:	CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
InChi:	InChI=1S/C27H30N2O4S/c1-5-29-25-13-9-20(15-23(25)24-16-21(33-18(3)4)10-14-26(24)29)27(30)28-17-19-7-11-22(12-8-19)34(31,32)6-2/h7-16,18H,5-6,17H2,1-4H3,(H,28,30)
Definition date:	2020-01-17
Last modified:	2021-01-01
Release date:	2021-01-06
Identifier:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide

ENU

ENU
Name:	6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:	C30 H34 N2 O4 S
SMILES:	CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
InChi:	InChI=1S/C30H34N2O4S/c1-3-32-28-16-12-22(30(33)31-20-21-10-14-25(15-11-21)37(34,35)4-2)18-26(28)27-19-24(13-17-29(27)32)36-23-8-6-5-7-9-23/h10-19,23H,3-9,20H2,1-2H3,(H,31,33)
Definition date:	2020-01-17
Last modified:	2021-01-01
Release date:	2021-01-06
Identifier:	6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

EO0

EO0
Name:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:	C24 H24 N2 O3 S
SMILES:	CCn1c2ccccc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
InChi:	InChI=1S/C24H24N2O3S/c1-3-26-22-8-6-5-7-20(22)21-15-18(11-14-23(21)26)24(27)25-16-17-9-12-19(13-10-17)30(28,29)4-2/h5-15H,3-4,16H2,1-2H3,(H,25,27)
Definition date:	2020-01-17
Last modified:	2021-01-01
Release date:	2021-01-06
Identifier:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide

UZG

UZG
Name:	2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
Formula:	C22 H20 N4 O3
SMILES:	COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n4)C(=N)N
InChi:	InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)
Definition date:	2020-06-08
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide

WB4

WB4
Name:	N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
Formula:	C30 H29 N5 O2 S2
SMILES:	C(NC(=O)c1cncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4cc5ccccc5cc4
InChi:	InChI=1S/C30H29N5O2S2/c1-38-26-12-5-4-10-23(26)29(36)32-15-7-6-11-24(35-30(37)27-18-31-19-39-27)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-/m0/s1
Definition date:	2020-10-06
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

WBA

WBA
Name:	N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
Formula:	C29 H26 F N5 O3 S
SMILES:	c5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)NC(c4cncs4)=O)=O)c5O)F
InChi:	InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/t22-/m0/s1
Definition date:	2020-10-07
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

WBD

WBD
Name:	2,5-dichloro-1H-benzimidazole
Formula:	C7 H4 Cl2 N2
SMILES:	c21c(nc(Cl)n1)ccc(c2)Cl
InChi:	InChI=1S/C7H4Cl2N2/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H,10,11)
Definition date:	2020-10-07
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	2,5-dichloro-1H-benzimidazole

PW5

PW5
Name:	4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
Formula:	C11 H13 Br N2 O3
SMILES:	Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
InChi:	InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
Definition date:	2020-04-29
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

PW8

PW8
Name:	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
Formula:	C13 H11 Br N2 O3
SMILES:	OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
InChi:	InChI=1S/C13H11BrN2O3/c14-10-3-1-2-8-7-15-11(6-9(8)10)16-12(17)4-5-13(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,15,16,17)
Definition date:	2020-04-29
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid

P3K

P3K
Name:	2,3-bis(oxidanyl)benzenecarbonitrile
Formula:	C7 H5 N O2
SMILES:	Oc1cccc(C#N)c1O
InChi:	InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H
Definition date:	2020-04-14
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	2,3-bis(oxidanyl)benzenecarbonitrile

XM7

XM7
Name:	5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
Formula:	C11 H16 N5 O7 P
SMILES:	c1nc3c(c(n1)N)ncn3C2C(C(C(O2)COP(OC)(O)=O)O)O
InChi:	InChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:	2020-12-18
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine

XNJ

XNJ
Name:	N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
Formula:	C27 H28 N6 O S
SMILES:	C1N(CCNC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5
InChi:	InChI=1S/C27H28N6OS/c1-19-4-9-23(15-24(19)31-27-32-25(18-35-27)22-3-2-10-29-16-22)30-26(34)21-7-5-20(6-8-21)17-33-13-11-28-12-14-33/h2-10,15-16,18,28H,11-14,17H2,1H3,(H,30,34)(H,31,32)
Synonyms:	demethylated masitinib
Definition date:	2020-12-22
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide

RYD

RYD
Name:	(1-methylbenzotriazol-5-yl)methanol
Formula:	C8 H9 N3 O
SMILES:	Cn1nnc2cc(CO)ccc12
InChi:	InChI=1S/C8H9N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-4,12H,5H2,1H3
Definition date:	2020-03-02
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	(1-methylbenzotriazol-5-yl)methanol

NWK

NWK
Name:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
Formula:	C20 H20 Cl2 N4 O5 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
InChi:	InChI=1S/C20H20Cl2N4O5S/c1-10-14(21)15(22)17(23-10)18(27)25-20-24-16-12(8-11(19(28)29)9-13(16)32-20)31-7-4-26-2-5-30-6-3-26/h8-9,23H,2-7H2,1H3,(H,28,29)(H,24,25,27)
Definition date:	2020-01-02
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid

V8G

V8G
Name:	trans-4-butylcyclohexane-1-carboxylic acid
Formula:	C11 H20 O2
SMILES:	C1C(C(=O)O)CCC(C1)CCCC
InChi:	InChI=1S/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10-
Definition date:	2020-07-16
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	trans-4-butylcyclohexane-1-carboxylic acid

VBS

VBS
Name:	(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
Formula:	C28 H25 N7 O
SMILES:	c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC(C(C)(Cc4ccccc4)c6c5)=O
InChi:	InChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
Definition date:	2020-07-24
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one

QLH

QLH
Name:	5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
Formula:	C16 H15 F3 N4
SMILES:	N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
InChi:	InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
Definition date:	2020-06-29
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

QAH

QAH
Name:	[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
Formula:	C11 H19 N O10 S
SMILES:	OC[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
InChi:	InChI=1S/C11H19NO10S/c1-2-6(14)5(12)4-20-11-9(16)10(22-23(17,18)19)8(15)7(3-13)21-11/h2,6-16H,1,3-4H2,(H,17,18,19)/b12-5+/t6-,7+,8-,9+,10-,11+/m0/s1
Definition date:	2020-05-30
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

R4Q

R4Q
Name:	(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
Formula:	C24 H21 Cl F N O6
SMILES:	C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[CH](C4)C(O)=O
InChi:	InChI=1S/C24H21ClFNO6/c1-13(23(29)27-8-2-3-14(12-27)24(30)31)32-16-5-7-18-19(11-22(28)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,30,31)/t13-,14-/m1/s1
Definition date:	2020-09-01
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

VLY

VLY
Name:	1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C20 H18 N4 O S
SMILES:	C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4
InChi:	InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1
Definition date:	2020-08-27
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

VM4

VM4
Name:	6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C20 H18 N4 O2 S
SMILES:	O=C2N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4cc(ccc4)O
InChi:	InChI=1S/C20H18N4O2S/c1-13(14-7-6-10-16(25)11-14)27-20-22-18-17(12-21-23(18)2)19(26)24(20)15-8-4-3-5-9-15/h3-13,25H,1-2H3/t13-/m1/s1
Definition date:	2020-08-27
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

VMA

VMA
Name:	1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H17 N5 O S
SMILES:	c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4ccccc4
InChi:	InChI=1S/C19H17N5OS/c1-13(16-10-6-7-11-20-16)26-19-22-17-15(12-21-23(17)2)18(25)24(19)14-8-4-3-5-9-14/h3-13H,1-2H3/t13-/m1/s1
Definition date:	2020-08-27
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

VMG

VMG
Name:	5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C22 H22 N4 O2 S
SMILES:	O=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C
InChi:	InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1
Definition date:	2020-08-27
Last modified:	2020-12-25
Release date:	2020-12-30
Identifier:	5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

<720 721 722 723 724 725 726727728 729 730 731 732 733 734 735 >

245011

数据于2025-11-19公开中

PDB statistics

PDBj update info

Contact PDBj

numon