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KZT

KZT
Name:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
Formula:	C24 H27 N3 O4 S
SMILES:	COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:	InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
Definition date:	2019-07-08
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide

L0K

L0K
Name:	~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:	C27 H26 N4 O5 S
SMILES:	COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
InChi:	InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
Definition date:	2019-07-09
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

L0W

L0W
Name:	lipopolysaccharide fragment
Formula:	C95 H182 N2 O25 P2
SMILES:	CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O)[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C[CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C95H182N2O25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-88(104)117-81(67-61-55-49-43-36-30-24-18-12-5)73-90(106)120-93-91(97-86(102)72-80(66-60-54-48-42-35-29-23-17-11-4)116-87(103)68-62-56-50-44-37-31-25-19-13-6)95(119-84(77-113-7)92(93)121-123(107,108)109)115-75-82(74-98)118-94(122-124(110,111)112)83(96-85(101)70-78(99)64-58-52-46-40-33-27-21-15-9-2)76-114-89(105)71-79(100)65-59-53-47-41-34-28-22-16-10-3/h78-84,91-95,98-100H,8-77H2,1-7H3,(H,96,101)(H,97,102)(H2,107,108,109)(H2,110,111,112)/t78-,79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-/m1/s1
Definition date:	2019-07-11
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	[(2~{R},3~{R})-3-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(methoxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxy-3-oxidanyl-propan-2-yl]oxy-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-propyl] (3~{R})-3-oxidanyltetradecanoate

M7D

M7D
Name:	N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:	C21 H17 F N6 O
SMILES:	C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
InChi:	InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
Definition date:	2019-03-26
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

JUY

JUY
Name:	(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
Formula:	C25 H25 N5 O4 S
SMILES:	C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4
InChi:	InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1
Definition date:	2018-09-25
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid

N0D

N0D
Name:	2,4-dimethylphenol
Formula:	C8 H10 O
SMILES:	Cc1cc(C)ccc1O
InChi:	InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
Definition date:	2019-04-26
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	2,4-dimethylphenol

L8J

L8J
Name:	[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C10 H8 Br2 N O4 P
SMILES:	c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br
InChi:	InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)
Definition date:	2019-02-12
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

LH8

LH8
Name:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
Formula:	C15 H15 B N2 O2
SMILES:	NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2
InChi:	InChI=1S/C15H15BN2O2/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14/h1-8,14,19H,9H2,(H3,17,18)/t14-/m0/s1
Definition date:	2019-08-15
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide

WNI

WNI
Name:	Ni-substituted alpha-Keggin
Formula:	Ni O39 P W11
SMILES:	O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:	InChI=1S/Ni.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

T14

T14
Name:	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
Formula:	C23 H19 F6 N3 O
SMILES:	C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
InChi:	InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
Definition date:	2019-03-08
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene

WCO

WCO
Name:	Co-substituted alpha-Keggin
Formula:	Co O39 P W11
SMILES:	O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:	InChI=1S/Co.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

AWU

AWU
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Formula:	C15 H24 N2 O16 P2
SMILES:	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
Definition date:	2018-12-04
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

XCU

XCU
Name:	Cu-substituted alpha-Keggin
Formula:	Cu O39 P W11
SMILES:	O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
InChi:	InChI=1S/Cu.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

622

622
Name:	6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Formula:	C21 H19 F2 N5 O
SMILES:	c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
InChi:	InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
Definition date:	2018-11-15
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

HHJ

HHJ
Name:	5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
Formula:	C21 H23 N7 O6
SMILES:	O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
InChi:	InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
Definition date:	2014-07-29
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine

G4E

G4E
Name:	~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
Formula:	C21 H19 N5 O
SMILES:	Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
InChi:	InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
Definition date:	2018-08-24
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine

9XC

9XC
Name:	3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:	C12 H15 N9 O3
SMILES:	COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:	InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)
Definition date:	2018-08-22
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

9XF

9XF
Name:	3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
Formula:	C14 H13 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
InChi:	InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
Definition date:	2018-08-22
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide

JCH

JCH
Name:	3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C19 H18 N4 O
SMILES:	COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)cc1
InChi:	InChI=1S/C19H18N4O/c1-24-16-6-2-13(3-7-16)12-23-9-8-14-4-5-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

JCQ

JCQ
Name:	(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
Formula:	C12 H12 N2 O3
SMILES:	COc1cccc(COC(=O)c2c[nH]nc2)c1
InChi:	InChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate

JD8

JD8
Name:	5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C19 H22 N6
SMILES:	CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:	InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JDE

JDE
Name:	(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
Formula:	C17 H15 N3 O3
SMILES:	COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
InChi:	InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate

JDK

JDK
Name:	3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C24 H27 N5
SMILES:	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2
InChi:	InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

JDN

JDN
Name:	1~{H}-indol-5-ylboronic acid
Formula:	C8 H8 B N O2
SMILES:	OB(O)c1ccc2[nH]ccc2c1
InChi:	InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	1~{H}-indol-5-ylboronic acid

JDQ

JDQ
Name:	3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C18 H16 N4
SMILES:	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2
InChi:	InChI=1S/C18H16N4/c19-18-11-16(20-21-18)15-7-6-14-8-9-22(17(14)10-15)12-13-4-2-1-3-5-13/h1-11H,12H2,(H3,19,20,21)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine

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