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: 35774 件 BIRD

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

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

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

QQN

QQN
表記:	[2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
組成式:	C22 H24 Cl N3 O4
SMILES:	COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[CH](O)[CH](C)C4
InChi:	InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-17(13)27)21(28)15-9-18(29-2)20-19(10-15)30-22(25-20)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,17,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
定義日:	2020-07-24
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	[2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone

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

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

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

PKD

PKD
表記:	(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
組成式:	C11 H10 Cl N O3 S
SMILES:	C(C1CSCN1C(c2ccc(cc2)Cl)=O)(O)=O
InChi:	InChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1
定義日:	2019-08-12
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid

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

QT8

QT8
表記:	3-oxidanylidenepentanoic acid
組成式:	C5 H8 O3
SMILES:	CCC(=O)CC(O)=O
InChi:	InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
別名:	3-oxovalerate
定義日:	2020-08-05
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	3-oxidanylidenepentanoic acid

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

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

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

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

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

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

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)

QZY

QZY
表記:	3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
組成式:	C27 H24 N2 O4 S
SMILES:	c1ccccc1Oc4ccc(c2cc(c(s2)C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4
InChi:	InChI=1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)
定義日:	2020-01-20
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid

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