Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 35611 件 BIRD

FKU

FKU
表記:	4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
組成式:	C21 H22 F N5 O4
SMILES:	CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29)
定義日:	2020-05-29
最終更新日:	2020-10-09
公開日:	2020-10-14
識別子（ID）:	4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

HL9

HL9
表記:	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}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
組成式:	C20 H29 N5 O2 S
SMILES:	O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4
InChi:	InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1
定義日:	2019-10-04
最終更新日:	2020-10-09
公開日:	2020-10-14
識別子（ID）:	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}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide

T9D

T9D
表記:	5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
組成式:	C18 H17 F3 N4 O2
SMILES:	C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c3)OC4CCNCC4)C(F)(F)F
InChi:	InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-1-2-14(7-12(11)10-25)27-13-3-5-22-6-4-13/h1-2,7-10,13,22H,3-6H2,(H,24,26)
定義日:	2020-03-17
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one

UY4

UY4
表記:	(2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid
組成式:	C15 H21 N6 O11 P
SMILES:	c23n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)NC(NC(C(=O)O)C(C)O)=O
InChi:	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6+,7-,9+,10+,13+/m0/s1
定義日:	2020-06-04
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)

U0D

U0D
表記:	4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
組成式:	C31 H36 F3 N7
SMILES:	n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C
InChi:	InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
定義日:	2020-04-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine

JMC

JMC
表記:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:	C11 H20 N3 O8 P
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C[CH](N)N(C)C2=O
InChi:	InChI=1S/C11H20N3O8P/c1-13-7(12)3-4-14(11(13)16)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6-10,15H,5,12H2,1-2H3,(H2,17,18,19)/t6-,7-,8-,9-,10-/m1/s1
定義日:	2020-06-29
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

LVW

LVW
表記:	(2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol
組成式:	C6 H12 O2 Se
SMILES:	O[CH](C[SeH])COCC=C
InChi:	InChI=1S/C6H12O2Se/c1-2-3-8-4-6(7)5-9/h2,6-7,9H,1,3-5H2/t6-/m1/s1
定義日:	2019-09-23
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol

LWT

LWT
表記:	4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
組成式:	C18 H19 Cl N2 O2 S
SMILES:	N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccccc4Cl
InChi:	InChI=1S/C18H19ClN2O2S/c19-16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(24(20,22)23)8-9-17(15)21-18/h1-2,4,7-10,12-13,18,21H,3,5-6H2,(H2,20,22,23)/t12-,13+,18-/m0/s1
定義日:	2019-09-25
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chlorophenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

LYQ

LYQ
表記:	(3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
組成式:	C18 H19 Cl N2 O3 S
SMILES:	N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4Cl
InChi:	InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m0/s1
定義日:	2019-09-28
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

N6Q

N6Q
表記:	7-methyl-3-methylidene-oct-1-ene
組成式:	C10 H18
SMILES:	CC(C)CCCC(=C)C=C
InChi:	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,9H,1,4,6-8H2,2-3H3
定義日:	2019-11-14
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	7-methyl-3-methylidene-oct-1-ene

OA8

OA8
表記:	{[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid
組成式:	C10 H18 N O10 P
SMILES:	CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](OC(C)=O)[CH]1O
InChi:	InChI=1S/C10H18NO10P/c1-4(12)11-7-8(14)9(20-5(2)13)6(21-10(7)15)3-19-22(16,17)18/h6-10,14-15H,3H2,1-2H3,(H,11,12)(H2,16,17,18)/t6-,7+,8-,9-,10?/m1/s1
定義日:	2020-02-25
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	[(2~{R},3~{S},4~{R},5~{S})-5-acetamido-4,6-bis(oxidanyl)-2-(phosphonooxymethyl)oxan-3-yl] ethanoate

OAB

OAB
表記:	{[(2R,3S,4R,5S,6S)-5-acetamido-3,6-dihydroxy-4-(2-oxopropyl)oxan-2-yl]methoxy}phosphonic acid
組成式:	C10 H18 N O10 P
SMILES:	CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O
InChi:	InChI=1S/C10H18NO10P/c1-4(12)11-7-9(20-5(2)13)8(14)6(21-10(7)15)3-19-22(16,17)18/h6-10,14-15H,3H2,1-2H3,(H,11,12)(H2,16,17,18)/t6-,7+,8-,9-,10?/m1/s1
定義日:	2020-02-25
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	[(3~{S},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl] ethanoate

OOW

OOW
表記:	{[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid
組成式:	C10 H19 N O13 P2
SMILES:	CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O)O[P](O)(O)=O
InChi:	InChI=1S/C10H19NO13P2/c1-4(12)11-7-9(22-5(2)13)8(14)6(3-21-25(15,16)17)23-10(7)24-26(18,19)20/h6-10,14H,3H2,1-2H3,(H,11,12)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1
定義日:	2020-03-25
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	[(2~{R},3~{S},4~{R},5~{S},6~{R})-3-acetamido-5-oxidanyl-2-phosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] ethanoate

P9Y

P9Y
表記:	1-[3-(4-chlorophenoxy)propyl]-1H-imidazole
組成式:	C12 H13 Cl N2 O
SMILES:	c1(ccc(cc1)Cl)OCCCn2ccnc2
InChi:	InChI=1S/C12H13ClN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	1-[3-(4-chlorophenoxy)propyl]-1H-imidazole

PBV

PBV
表記:	6-ethylpyridin-2-amine
組成式:	C7 H10 N2
SMILES:	c1(nc(N)ccc1)CC
InChi:	InChI=1S/C7H10N2/c1-2-6-4-3-5-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	6-ethylpyridin-2-amine

PBY

PBY
表記:	N~4~-(3-chlorophenyl)pyrimidine-4,6-diamine
組成式:	C10 H9 Cl N4
SMILES:	c1(cc(ccc1)Cl)Nc2cc(N)ncn2
InChi:	InChI=1S/C10H9ClN4/c11-7-2-1-3-8(4-7)15-10-5-9(12)13-6-14-10/h1-6H,(H3,12,13,14,15)
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	N~4~-(3-chlorophenyl)pyrimidine-4,6-diamine

PJ1

PJ1
表記:	(2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)propan-2-ol
組成式:	C13 H16 Cl N3 O
SMILES:	c1(ccc(cc1)Cl)N(CC(Cn2ccnc2)O)C
InChi:	InChI=1S/C13H16ClN3O/c1-16(12-4-2-11(14)3-5-12)8-13(18)9-17-7-6-15-10-17/h2-7,10,13,18H,8-9H2,1H3/t13-/m1/s1
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)propan-2-ol

PJ4

PJ4
表記:	(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline
組成式:	C14 H18 Cl N3
SMILES:	c12C(N=C(Cl)Cc1cccc2)N3CCN(CC3)C
InChi:	InChI=1S/C14H18ClN3/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)10-13(15)16-14/h2-5,14H,6-10H2,1H3
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline

PJD

PJD
表記:	1,3-dichloro-2-[(methylsulfonyl)methyl]benzene
組成式:	C8 H8 Cl2 O2 S
SMILES:	c1(c(cccc1Cl)Cl)CS(C)(=O)=O
InChi:	InChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	1,3-dichloro-2-[(methylsulfonyl)methyl]benzene

PJG

PJG
表記:	N~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine
組成式:	C12 H22 N2
SMILES:	C13(CC2CC(CC(C1)C2)C3)NCCN
InChi:	InChI=1S/C12H22N2/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,14H,1-8,13H2/t9-,10+,11-,12-
定義日:	2019-08-07
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	N~1~-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethane-1,2-diamine

PJP

PJP
表記:	N,N-diethyl-4-methylbenzene-1-sulfonamide
組成式:	C11 H17 N O2 S
SMILES:	CCN(CC)S(c1ccc(cc1)C)(=O)=O
InChi:	InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	N,N-diethyl-4-methylbenzene-1-sulfonamide

PJS

PJS
表記:	N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide
組成式:	C14 H13 Cl F N3 O
SMILES:	Cc1nc(ccn1)C(N(Cc2c(F)cccc2Cl)C)=O
InChi:	InChI=1S/C14H13ClFN3O/c1-9-17-7-6-13(18-9)14(20)19(2)8-10-11(15)4-3-5-12(10)16/h3-7H,8H2,1-2H3
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide

PJV

PJV
表記:	3-(2-bromophenoxy)pyridazine
組成式:	C10 H7 Br N2 O
SMILES:	c1(Br)ccccc1Oc2cccnn2
InChi:	InChI=1S/C10H7BrN2O/c11-8-4-1-2-5-9(8)14-10-6-3-7-12-13-10/h1-7H
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	3-(2-bromophenoxy)pyridazine

PJY

PJY
表記:	N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide
組成式:	C9 H12 N2 O S
SMILES:	CSc1c(cccn1)C(=O)N(C)C
InChi:	InChI=1S/C9H12N2OS/c1-11(2)9(12)7-5-4-6-10-8(7)13-3/h4-6H,1-3H3
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	N,N-dimethyl-2-(methylsulfanyl)pyridine-3-carboxamide

PK7

PK7
表記:	1-(3-chloro-4-fluorophenyl)methanamine
組成式:	C7 H7 Cl F N
SMILES:	C(c1ccc(F)c(c1)Cl)N
InChi:	InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	1-(3-chloro-4-fluorophenyl)methanamine

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