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: 40235 件 BIRD

1I4

1I4
表記:	(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
組成式:	C12 H19 N6 O5 P
SMILES:	C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
InChi:	InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
定義日:	2021-06-10
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid

1IA

1IA
表記:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
組成式:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m0/s1
定義日:	2021-06-10
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

1IH

1IH
表記:	(S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
組成式:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1
定義日:	2021-06-10
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

1IK

1IK
表記:	(S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
組成式:	C11 H17 N6 O5 P
SMILES:	Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
定義日:	2021-06-11
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphono-propanoic acid

1IO

1IO
表記:	(S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid
組成式:	C10 H14 N5 O6 P
SMILES:	Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1
定義日:	2021-06-11
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-[2-(6-aminopurin-9-yl)ethoxy]-3-phosphono-propanoic acid

1KK

1KK
表記:	(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
組成式:	C11 H16 N5 O6 P
SMILES:	Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1
定義日:	2021-06-14
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-[3-(6-aminopurin-9-yl)propoxy]-3-phosphono-propanoic acid

VUS

VUS
表記:	3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:	C10 H20 B N2 O5
SMILES:	O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
定義日:	2020-09-16
最終更新日:	2021-12-01
公開日:	2021-12-01
識別子（ID）:	{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)

VUV

VUV
表記:	3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:	C8 H17 B N O5
SMILES:	O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:	InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
定義日:	2020-09-16
最終更新日:	2021-12-01
公開日:	2021-12-01
識別子（ID）:	{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

VUY

VUY
表記:	3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:	C9 H17 B N O5 S
SMILES:	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
定義日:	2020-09-16
最終更新日:	2021-12-01
公開日:	2021-10-06
識別子（ID）:	{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV1

VV1
表記:	3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:	C9 H18 B N2 O5
SMILES:	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
定義日:	2020-09-16
最終更新日:	2021-12-01
公開日:	2021-12-01
識別子（ID）:	{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV4

VV4
表記:	3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:	C10 H20 B N2 O5
SMILES:	O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
定義日:	2020-09-16
最終更新日:	2021-12-01
公開日:	2021-12-01
識別子（ID）:	{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)

VAJ

VAJ
表記:	[1,1'-biphenyl]-3,4'-dicarboxylic acid
組成式:	C14 H10 O4
SMILES:	c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
InChi:	InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)
定義日:	2020-07-22
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	[1,1'-biphenyl]-3,4'-dicarboxylic acid

UGH

UGH
表記:	WR-1065
組成式:	C5 H14 N2 S
SMILES:	NCCCNCCS
InChi:	InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
定義日:	2021-02-16
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(3-azanylpropylamino)ethanethiol

WOM

WOM
表記:	Picloram
組成式:	C6 H3 Cl3 N2 O2
SMILES:	c1(N)c(Cl)c(C(O)=O)nc(c1Cl)Cl
InChi:	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
別名:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid
定義日:	2020-11-01
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid

N9B

N9B
表記:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
組成式:	C20 H20 O5
SMILES:	COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:	InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
定義日:	2019-11-19
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one

X8Y

X8Y
表記:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:	C19 H30 N6 O7
SMILES:	N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:	InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
定義日:	2020-12-06
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

VL2

VL2
表記:	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
定義日:	2021-05-26
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

1MI

1MI
表記:	2-(hydroxymethyl)butane-1,4-diol
組成式:	C5 H12 O3
SMILES:	OCCC(CO)CO
InChi:	InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
定義日:	2021-07-05
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(hydroxymethyl)butane-1,4-diol

H8F

H8F
表記:	2-(aminomethyl)-3,5-ditert-butyl-phenol
組成式:	C15 H25 N O
SMILES:	CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
InChi:	InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
定義日:	2020-11-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(aminomethyl)-3,5-di~{tert}-butyl-phenol

H8O

H8O
表記:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
組成式:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
定義日:	2020-11-27
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

H96

H96
表記:	[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
組成式:	C21 H24 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
InChi:	InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1
定義日:	2020-12-01
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	[2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

3IE

3IE
表記:	(2~{S})-1-methoxypropan-2-amine
組成式:	C4 H11 N O
SMILES:	COC[CH](C)N
InChi:	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1
定義日:	2021-06-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{S})-1-methoxypropan-2-amine

3IK

3IK
表記:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:	C15 H33 N O5
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
定義日:	2021-06-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

3IZ

3IZ
表記:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:	C12 H27 N O4
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
定義日:	2021-06-26
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine

4RH

4RH
表記:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine
組成式:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
定義日:	2021-07-07
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine

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