Chemie Search results for query - Protein Data Bank Japan

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: 40291 results BIRD

B6Q

B6Q
Name:	~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
Formula:	C24 H28 N6 O2 S
SMILES:	CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
InChi:	InChI=1S/C24H28N6O2S/c1-3-20(31)26-18-6-4-5-16(15-18)21(32)22-23(25)28-24(33-22)27-17-7-9-19(10-8-17)30-13-11-29(2)12-14-30/h4-10,15H,3,11-14,25H2,1-2H3,(H,26,31)(H,27,28)
Definition date:	2017-09-19
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide

B6Z

B6Z
Name:	[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
Formula:	C22 H25 N5 O2 S
SMILES:	COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4
InChi:	InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
Definition date:	2017-09-20
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone

B7B

B7B
Name:	4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
Formula:	C23 H28 N6 O2
SMILES:	CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
InChi:	InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
Definition date:	2017-09-20
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide

B7W

B7W
Name:	3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
Formula:	C18 H14 N4
SMILES:	Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:	InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
Definition date:	2017-09-20
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline

DQ5

DQ5
Name:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
Formula:	C23 H26 N4 O2
SMILES:	ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
InChi:	InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
Definition date:	2018-01-26
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol

E2T

E2T
Name:	~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:	C26 H24 N2 O6
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
InChi:	InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:	2018-02-14
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

E2W

E2W
Name:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
Formula:	C23 H27 Cl N4 O2
SMILES:	ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:	InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)
Definition date:	2018-02-14
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol

E3B

E3B
Name:	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
Formula:	C21 H23 F2 N O2
SMILES:	CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
InChi:	InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
Definition date:	2018-02-15
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

E3H

E3H
Name:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
Formula:	C27 H26 N2 O6
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
InChi:	InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
Definition date:	2018-02-15
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide

E3T

E3T
Name:	~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:	C26 H24 N2 O5
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
InChi:	InChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:	2018-02-16
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

HGV

HGV
Name:	2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
Formula:	C12 H20 N5 O11 P3
SMILES:	P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
InChi:	InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1
Definition date:	2018-07-02
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine

FUE

FUE
Name:	2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
Formula:	C32 H36 F N5 O2
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](CN1)CN5Cc6ccccc6C5=O
InChi:	InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
Definition date:	2018-07-30
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one

FUK

FUK
Name:	2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
Formula:	C30 H42 F N5 O3
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C
InChi:	InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
Definition date:	2018-07-30
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone

J3A

J3A
Name:	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Formula:	C21 H25 N7
SMILES:	c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:	InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
Definition date:	2018-08-06
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine

JCT

JCT
Name:	biotinylated ruthenium cyclopentadienide
Formula:	C29 H28 N5 O5 Ru S
SMILES:	O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6
InChi:	InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19
Definition date:	2018-01-12
Last modified:	2018-08-17
Release date:	2018-08-22

F9W

F9W
Name:	(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
Formula:	C13 H14 F2 O5
SMILES:	OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1
Definition date:	2018-06-18
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

F9Y

F9Y
Name:	1H-indole-6-carbonitrile
Formula:	C9 H6 N2
SMILES:	C(c2ccc1ccnc1c2)#N
InChi:	InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
Definition date:	2018-03-22
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	1H-indole-6-carbonitrile

GXY

GXY
Name:	4-bromo-2,5-dimethoxyaniline
Formula:	C8 H10 Br N O2
SMILES:	COc1cc(Br)c(OC)cc1N
InChi:	InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
Definition date:	2018-06-04
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	4-bromo-2,5-dimethoxyaniline

GYD

GYD
Name:	N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
Formula:	C29 H52 N10 O6
SMILES:	N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCNC(=N)N)=O)CC(=O)N
InChi:	InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1
Definition date:	2018-06-05
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide

GZD

GZD
Name:	N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium
Formula:	C19 H37 N2
SMILES:	C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C
InChi:	InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1/t16-,17+,18-,19-
Definition date:	2018-06-06
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium

FDK

FDK
Name:	(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Formula:	C7 H12 O5
SMILES:	OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1
Definition date:	2018-06-21
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

FEQ

FEQ
Name:	(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
Formula:	C13 H13 F N2 O8
SMILES:	OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
InChi:	InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1
Definition date:	2018-06-25
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol

FH2

FH2
Name:	(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
Formula:	C7 H11 F O4
SMILES:	OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O
InChi:	InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1
Definition date:	2018-07-04
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol

8HS

8HS
Name:	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
Formula:	C7 H14 N O8 P
SMILES:	CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
InChi:	InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
Definition date:	2017-02-08
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

9QW

9QW
Name:	(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
Formula:	C26 H24 Cl2 N6 O4
SMILES:	COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
InChi:	InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
Definition date:	2017-06-30
Last modified:	2018-08-17
Release date:	2018-08-22
Identifier:	(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

<944 945 946 947 948 949 950951952 953 954 955 956 957 958 959 >

226707

PDB entries from 2024-10-30

PDB statistics

PDBj update info

Contact PDBj

numon