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BA6

BA6
Name:	(2S)-heptane-1,2,7-triol
Formula:	C7 H16 O3
SMILES:	OCCCCCC(O)CO
InChi:	InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1
Definition date:	2019-01-31
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	(2S)-heptane-1,2,7-triol

BA9

BA9
Name:	propane-2,2-diol
Formula:	C3 H8 O2
SMILES:	OC(C)(O)C
InChi:	InChI=1S/C3H8O2/c1-3(2,4)5/h4-5H,1-2H3
Definition date:	2019-01-31
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	propane-2,2-diol

C83

C83
Name:	N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C18 H18 F3 N5 O2 S
SMILES:	C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
InChi:	InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1
Definition date:	2019-04-12
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	~{N}-[3-[(4~{R},5~{R},6~{R})-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

GWQ

GWQ
Name:	Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)
Formula:	C43 H25 N9 Ru
SMILES:	N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1
InChi:	InChI=1S/C19H9N5.2C12H8N2.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16
Definition date:	2018-10-12
Last modified:	2019-10-25
Release date:	2019-10-30

GX8

GX8
Name:	2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
Formula:	C31 H30 N2 O11 S2
SMILES:	COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
InChi:	InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
Definition date:	2018-10-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid

GXQ

GXQ
Name:	N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine
Formula:	C12 H28 N4
SMILES:	NCCCN[CH]1CC[CH](CC1)NCCCN
InChi:	InChI=1S/C12H28N4/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12,15-16H,1-10,13-14H2/t11-,12-
Definition date:	2018-10-19
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	~{N}1,~{N}4-bis(3-azanylpropyl)cyclohexane-1,4-diamine

GXW

GXW
Name:	Cu(II)-substituted Wells-Dawson
Formula:	Cu H2 O61 P2 W17
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[W]78O[Cu]9%10O[W]%11%12O[W]%13%14O[W]%15%16O[W]1(O9)(O%11)O[W](O7)(O4)O[W]%17%18(O[PH]%19%20O[W]%21%22%23O[W]%24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O%12)(O%24)O[W](O%19)(O%13)(O%21)O[W]%25%26(O%22)O[W]%27(O%14)(O%15)O[W](O[W](O6)(O%17)O%23)(O%18)(O%25)[O]%20%26%27)O%16
InChi:	InChI=1S/Cu.2HO4P.17H2O.36O.17W/c
Definition date:	2018-10-19
Last modified:	2019-10-25
Release date:	2019-10-30

GXZ

GXZ
Name:	Ni(II)-substituted Wells-Dawson
Formula:	H2 Ni O61 P2 W17
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
InChi:	InChI=1S/Ni.2HO4P.17H2O.36O.17W/c
Definition date:	2018-10-19
Last modified:	2019-10-25
Release date:	2019-10-30

L5H

L5H
Name:	~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide
Formula:	C19 H12 F3 N5 O3
SMILES:	FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4
InChi:	InChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)
Definition date:	2019-07-22
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide

CTU

CTU
Name:	3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
Formula:	C29 H22 Cl F N4 O3
SMILES:	CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27
InChi:	InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+
Definition date:	2019-05-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one

CWO

CWO
Name:	Co(II)-substituted Wells-Dawson
Formula:	Co H2 O61 P2 W17
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6
InChi:	InChI=1S/Co.2HO4P.17H2O.36O.17W/c
Definition date:	2018-10-19
Last modified:	2019-10-25
Release date:	2019-10-30

D0X

D0X
Name:	[Ru(eta(6)-p-cymene)Cl-2(pta)
Formula:	C16 H22 Cl2 N3 P Ru
SMILES:	CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
InChi:	InChI=1S/C10H10.C6H12N3P.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2019-06-04
Last modified:	2019-10-25
Release date:	2019-10-30

KNT

KNT
Name:	pranlukast
Formula:	C27 H23 N5 O4
SMILES:	O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4
InChi:	InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
Definition date:	2019-06-12
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	~{N}-[4-oxidanylidene-2-(1~{H}-1,2,3,4-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

MM8

MM8
Name:	2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
Formula:	C24 H26 N4 O2
SMILES:	COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
InChi:	InChI=1S/C24H26N4O2/c1-16-21(17-3-6-19(7-4-17)28-11-9-26-10-12-28)14-27-15-22(16)18-5-8-20(24(25)29)23(13-18)30-2/h3-8,13-15,26H,9-12H2,1-2H3,(H2,25,29)
Definition date:	2019-10-18
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide

LRQ

LRQ
Name:	Bridged tetracyclic indole
Formula:	C27 H27 F3 N2 O2
SMILES:	CC(C)(F)CN1[CH]2CCC[C]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(C=CC(O)=O)cc5F
InChi:	InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
Definition date:	2019-09-03
Last modified:	2019-10-25
Release date:	2019-10-30

LVH

LVH
Name:	(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Formula:	C26 H27 F3 N2 O2
SMILES:	C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
InChi:	InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
Definition date:	2019-09-16
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

K1E

K1E
Name:	methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
Formula:	C25 H32 N10 O2
SMILES:	COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35
InChi:	InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20-
Definition date:	2019-04-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

K1H

K1H
Name:	methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
Formula:	C21 H26 N6 O2
SMILES:	COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
InChi:	InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-
Definition date:	2019-04-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

O77

O77
Name:	N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
Formula:	C10 H16 N4 O4
SMILES:	C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
InChi:	InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
Definition date:	2019-06-17
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	N-[(3S)-3-amino-3-carboxypropyl]-L-histidine

O7J

O7J
Name:	N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
Formula:	C15 H22 N4 O8
SMILES:	OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
InChi:	InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1
Definition date:	2019-06-17
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid

AJR

AJR
Name:	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
Formula:	C20 H28 N6 O3
SMILES:	n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
InChi:	InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
Definition date:	2018-11-06
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)

AOU

AOU
Name:	(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
Formula:	C25 H20 Cl2 N2 O4
SMILES:	c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
InChi:	InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
Definition date:	2018-11-13
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid

3JI

3JI
Name:	3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
Formula:	C16 H17 N2 O4
SMILES:	OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc2
InChi:	InChI=1S/C16H17N2O4/c19-15(8-4-7-12-5-2-1-3-6-12)17-14-11-18(22)10-9-13(14)16(20)21/h1-3,5-6,9-11,22H,4,7-8H2,(H,17,19)(H,20,21)
Definition date:	2015-11-27
Last modified:	2019-10-21
Release date:	2016-01-27
Identifier:	1-oxidanyl-3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid

R29

R29
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
Formula:	C15 H16 B N2 O4
SMILES:	O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
InChi:	InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
Definition date:	2019-06-03
Last modified:	2019-10-18
Release date:	2019-08-28
Identifier:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea

AXU

AXU
Name:	4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one
Formula:	C21 H17 N5 O2
SMILES:	Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
InChi:	InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)
Definition date:	2018-12-05
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

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