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: 43884 results BIRD

D3B

D3B
Name:	1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
Formula:	C15 H17 N3 O4 S
SMILES:	Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
InChi:	InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
Definition date:	2017-12-15
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

AY2

AY2
Name:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
Formula:	C25 H23 N3 O4
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
InChi:	InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30)
Definition date:	2017-08-30
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide

B0E

B0E
Name:	1,3-bis(oxidanyl)benzo[c]chromen-6-one
Formula:	C13 H8 O4
SMILES:	Oc1cc(O)c2c(OC(=O)c3ccccc23)c1
InChi:	InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H
Definition date:	2017-08-31
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1,3-bis(oxidanyl)benzo[c]chromen-6-one

B0Q

B0Q
Name:	~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
Formula:	C18 H16 N6 O
SMILES:	Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12
InChi:	InChI=1S/C18H16N6O/c1-23-16-11-14(7-8-15(16)21-22-23)20-18(25)17-19-9-10-24(17)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,25)
Definition date:	2017-09-04
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide

DSJ

DSJ
Name:	1-(4-amino-2-hydroxyphenyl)ethan-1-one
Formula:	C8 H9 N O2
SMILES:	c1(O)cc(ccc1C(=O)C)N
InChi:	InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
Definition date:	2017-11-02
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1-(4-amino-2-hydroxyphenyl)ethan-1-one

E7Z

E7Z
Name:	1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
Formula:	C7 H7 N O4
SMILES:	CN1C=C(O)C(=O)C=C1C(O)=O
InChi:	InChI=1S/C7H7NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h2-3,10H,1H3,(H,11,12)
Definition date:	2018-02-27
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid

EON

EON
Name:	1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
Formula:	C14 H15 N3 O5 S
SMILES:	COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O
InChi:	InChI=1S/C14H15N3O5S/c1-22-13-5-3-2-4-10(13)16-14(19)17-11-8-9(23(15,20)21)6-7-12(11)18/h2-8,18H,1H3,(H2,15,20,21)(H2,16,17,19)
Definition date:	2018-04-05
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

EXW

EXW
Name:	2-fluoro-3,7,18-dolabellatriene
Formula:	C20 H31 F
SMILES:	CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F
InChi:	InChI=1S/C20H31F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,17-18H,1,6,8-13H2,2-5H3/b15-7?,19-16-/t17-,18+,20+/m0/s1
Definition date:	2018-05-03
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	(1~{R},3~{a}~{R},12~{a}~{R})-5-fluoranyl-3~{a},6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12~{a}-octahydro-1~{H}-cyclopenta[11]annulene

EYW

EYW
Name:	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide
Formula:	C14 H24 N4 O2 S
SMILES:	O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3
InChi:	InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10+,11+,13+/m1/s1
Definition date:	2018-05-07
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide

F5E

F5E
Name:	~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
Formula:	C28 H40 N4 O2 S
SMILES:	CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
InChi:	InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3
Definition date:	2018-06-01
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide

F8D

F8D
Name:	1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
Formula:	C13 H14 Cl N O3
SMILES:	c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO
InChi:	InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1
Definition date:	2018-03-13
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one

F9B

F9B
Name:	2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol
Formula:	C16 H21 N O4
SMILES:	OCC(CO)NC[CH](O)COc1cccc2ccccc12
InChi:	InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1
Definition date:	2018-06-12
Last modified:	2018-10-05
Release date:	2018-10-10
Identifier:	2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol

G7T

G7T
Name:	~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
Formula:	C26 H24 F4 N6 O2
SMILES:	CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
InChi:	InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)
Definition date:	2018-09-04
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide

G7W

G7W
Name:	(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
Formula:	C25 H20 F4 N6 O2
SMILES:	CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
InChi:	InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+
Definition date:	2018-09-04
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide

GKP

GKP
Name:	(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Formula:	C22 H18 O12
SMILES:	c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
InChi:	InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Definition date:	2018-05-24
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

H94

H94
Name:	6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:	C19 H16 F6 N6 O2
SMILES:	c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O
InChi:	InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1
Definition date:	2018-06-18
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile

HJ4

HJ4
Name:	(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
Formula:	C32 H41 N O2
SMILES:	C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
InChi:	InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1
Definition date:	2018-07-03
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

HJJ

HJJ
Name:	4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C21 H22 O4
SMILES:	c1(c3c(cc2OC(C=Cc12)=O)occ3)OCC=C(/C)CC/C=C(C)C
InChi:	InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Definition date:	2018-07-05
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

S73

S73
Name:	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
Formula:	C19 H20 F3 N3 O4
SMILES:	[N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O
InChi:	InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1
Definition date:	2018-09-11
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol

9OF

9OF
Name:	8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
Formula:	C15 H17 N3 O
SMILES:	c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N
InChi:	InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18)
Definition date:	2018-06-14
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine

9OL

9OL
Name:	5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
Formula:	C21 H26 N4
SMILES:	c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C
InChi:	InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)
Definition date:	2018-06-14
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine

BY5

BY5
Name:	(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
Formula:	C9 H5 F3 O2 S
SMILES:	OC(=O)C(S)=Cc1c(F)ccc(F)c1F
InChi:	InChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
Definition date:	2017-10-30
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid

C0W

C0W
Name:	(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
Formula:	C11 H8 O2 S2
SMILES:	OC(=O)C(S)=Cc1csc2ccccc12
InChi:	InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
Definition date:	2017-11-04
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid

CF8

CF8
Name:	(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
Formula:	C20 H16 O2 S
SMILES:	OC(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2
InChi:	InChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-
Definition date:	2017-11-24
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid

CQG

CQG
Name:	pyridin-4-ol
Formula:	C5 H5 N O
SMILES:	c1cnccc1O
InChi:	InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Definition date:	2017-09-28
Last modified:	2018-09-28
Release date:	2018-10-03
Identifier:	pyridin-4-ol

<1023 1024 1025 1026 1027 1028 102910301031 1032 1033 1034 1035 1036 1037 1038 >

238582

数据于2025-07-09公开中

PDB statistics

PDBj update info

Contact PDBj

numon