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GUJ

GUJ
Name:	3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
Formula:	C17 H17 N3 O S
SMILES:	c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
InChi:	InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3
Definition date:	2018-06-01
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine

GXH

GXH
Name:	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
Formula:	C31 H28 F N5 O3 S
SMILES:	COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1
InChi:	InChI=1S/C31H28FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19,36H,10,15H2,1-2H3,(H,35,37)(H,33,34,38)
Definition date:	2018-10-16
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide

L3U

L3U
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
Formula:	C16 H26 N4 O9 S
SMILES:	CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)N(C)C2=O
InChi:	InChI=1S/C16H26N4O9S/c1-8(2)6-9(17)14(24)18-30(26,27)28-7-10-12(22)13(23)15(29-10)20-5-4-11(21)19(3)16(20)25/h4-5,8-10,12-13,15,22-23H,6-7,17H2,1-3H3,(H,18,24)/t9-,10+,12+,13+,15+/m0/s1
Definition date:	2018-12-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

JNB

JNB
Name:	~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
Formula:	C19 H21 N O6
SMILES:	OC[CH]1O[CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C19H21NO6/c21-10-14-15(22)16(23)17(24)19(26-14)20-18(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,21-24H,10H2,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1
Definition date:	2019-03-13
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide

JR3

JR3
Name:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12
Definition date:	2019-01-10
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

JR8

JR8
Name:	4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
Formula:	C25 H31 Cl Ir N3 O4 S
SMILES:	[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2
InChi:	InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23
Definition date:	2019-01-11
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide

M3Q

M3Q
Name:	[(quinolin-8-yl)methyl]phosphonic acid
Formula:	C10 H10 N O3 P
SMILES:	C(c1cccc2cccnc12)P(O)(=O)O
InChi:	InChI=1S/C10H10NO3P/c12-15(13,14)7-9-4-1-3-8-5-2-6-11-10(8)9/h1-6H,7H2,(H2,12,13,14)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(quinolin-8-yl)methyl]phosphonic acid

FUJ

FUJ
Name:	[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C11 H11 O6 P
SMILES:	COc1ccc2c(c1)OC(C=C2CP(O)(O)=O)=O
InChi:	InChI=1S/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

FVP

FVP
Name:	2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
Formula:	C42 H64 N6 O20
SMILES:	C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6
InChi:	InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1
Definition date:	2018-04-20
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

LBG

LBG
Name:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
Formula:	C20 H14 Cl F2 N O5 S
SMILES:	c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O
InChi:	InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
Definition date:	2019-02-18
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate

N1G

N1G
Name:	1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
Formula:	C17 H13 N7 O
SMILES:	C(Nc1nnnn1)(c4cc(c2ccccc2)n(c3ccccc3)n4)=O
InChi:	InChI=1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)14-11-15(12-7-3-1-4-8-12)24(21-14)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)
Definition date:	2018-09-06
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide

KED

KED
Name:	[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C10 H10 N O4 P
SMILES:	C2(=O)C=C(CP(=O)(O)O)c1ccccc1N2
InChi:	InChI=1S/C10H10NO4P/c12-10-5-7(6-16(13,14)15)8-3-1-2-4-9(8)11-10/h1-5H,6H2,(H,11,12)(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

LSU

LSU
Name:	5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine
Formula:	C15 H24 N4 O9 S
SMILES:	CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:	InChI=1S/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1
Definition date:	2018-12-14
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

J84

J84
Name:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
Formula:	C10 H7 Cl2 N7
SMILES:	c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
InChi:	InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)
Definition date:	2018-08-21
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine

J8S

J8S
Name:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Formula:	C21 H25 N O2 S
SMILES:	c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O
InChi:	InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
Definition date:	2018-08-23
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone

J9G

J9G
Name:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Formula:	C19 H14 F2 N4 O
SMILES:	c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F
InChi:	InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)
Definition date:	2018-08-24
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

JK8

JK8
Name:	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
Formula:	C21 H17 Cl N2 O2
SMILES:	NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
InChi:	InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
Definition date:	2019-03-06
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

JL2

JL2
Name:	3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
Formula:	C24 H23 N5 O3
SMILES:	COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
InChi:	InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
Definition date:	2019-03-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

MJ7

MJ7
Name:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:	C27 H31 Cl N6 O3 S
SMILES:	C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
InChi:	InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Definition date:	2019-04-04
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine

P9T

P9T
Name:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C10 H7 F2 O5 P
SMILES:	C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
InChi:	InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

7SX

7SX
Name:	[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C12 H14 N O4 P
SMILES:	Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:	InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

B1U

B1U
Name:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C17 H17 N7 O9 S
SMILES:	[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:	InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine

B1X

B1X
Name:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C18 H17 N7 O7 S
SMILES:	c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:	InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine

B4O

B4O
Name:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
Formula:	C12 H17 N O2
SMILES:	CC1=CC(=O)N(O)C(=C1)C2CCCCC2
InChi:	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Definition date:	2019-01-11
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one

O5E

O5E
Name:	(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
Formula:	C15 H14 N6 O
SMILES:	C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
InChi:	InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1
Definition date:	2018-08-22
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide

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