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: 35267 件 BIRD

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

0Q6

0Q6
表記:	4-[(3-bromophenyl)methoxy]benzamide
組成式:	C14 H12 Br N O2
SMILES:	NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChi:	InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
定義日:	2021-06-09
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	4-[(3-bromophenyl)methoxy]benzamide

0SI

0SI
表記:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:	C18 H13 N O2 S
SMILES:	O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
InChi:	InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
定義日:	2021-06-09
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

0UI

0UI
表記:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:	C11 H7 N O2 S
SMILES:	Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
定義日:	2021-06-09
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one

1O7

1O7
表記:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:	C13 H11 N O2 S
SMILES:	CCOc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)
定義日:	2021-06-14
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

1OI

1OI
表記:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:	C12 H9 N O2 S
SMILES:	COc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
定義日:	2021-06-14
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

QN8

QN8
表記:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
組成式:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m1/s1
定義日:	2020-07-08
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

QNN

QNN
表記:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
組成式:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
定義日:	2020-07-08
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

GYO

GYO
表記:	~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
組成式:	C18 H17 N3 O2
SMILES:	COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
InChi:	InChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
定義日:	2020-10-09
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide

QOV

QOV
表記:	5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
組成式:	C14 H13 Cl N4 O3 S
SMILES:	n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)(=O)=O
InChi:	InChI=1S/C14H13ClN4O3S/c1-9-16-14-11(4-3-7-19(14)17-9)18-23(20,21)13-8-10(15)5-6-12(13)22-2/h3-8,18H,1-2H3
定義日:	2019-12-05
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide

QOY

QOY
表記:	5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
組成式:	C13 H11 Cl N4 O3 S
SMILES:	n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=O
InChi:	InChI=1S/C13H11ClN4O3S/c1-21-11-5-4-9(14)7-12(11)22(19,20)17-10-3-2-6-18-13(10)15-8-16-18/h2-8,17H,1H3
定義日:	2019-12-05
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide

3E6

3E6
表記:	Rebaudioside A2
組成式:	C44 H70 O23
SMILES:	C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O
InChi:	InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(58)30(54)26(50)20(14-47)63-38)23(43)6-10-44(17,16-43)67-39-35(65-37-33(57)29(53)25(49)19(13-46)62-37)31(55)27(51)21(64-39)15-60-36-32(56)28(52)24(48)18(12-45)61-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1
定義日:	2021-07-13
最終更新日:	2021-12-03
公開日:	2021-12-08

3IR

3IR
表記:	(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
組成式:	C13 H12 N2 O S
SMILES:	O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3
InChi:	InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1
別名:	((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide
定義日:	2021-06-25
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

5IJ

5IJ
表記:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate
組成式:	C30 H39 Cl N2 O9
SMILES:	CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:	InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate

5IS

5IS
表記:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
組成式:	C28 H35 Cl N2 O7
SMILES:	CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(O)C2(C)OC12
InChi:	InChI=1S/C28H35ClN2O7/c1-15-8-7-9-20(35-5)18-13-21(37-27(34)30-18)16(2)26-28(3,38-26)23(32)14-24(33)31(4)19-11-17(10-15)12-22(36-6)25(19)29/h7-9,11-12,16,20-21,23,26,32H,10,13-14H2,1-6H3/b9-7+,15-8+/t16-,20-,21+,23+,26+,28+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione

5IX

5IX
表記:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl phenylacetate
組成式:	C36 H43 Cl N2 O9
SMILES:	CC1C2CC(O)(NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12
InChi:	InChI=1S/C36H43ClN2O9/c1-21-11-10-14-28(45-6)36(43)20-27(46-34(42)38-36)22(2)33-35(3,48-33)29(47-31(41)18-23-12-8-7-9-13-23)19-30(40)39(4)25-16-24(15-21)17-26(44-5)32(25)37/h7-14,16-17,22,27-29,33,43H,15,18-20H2,1-6H3,(H,38,42)/b14-10+,21-11+/t22-,27+,28-,29+,33+,35+,36+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl phenylacetate

5JH

5JH
表記:	(1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate
組成式:	C35 H49 Cl N2 O9
SMILES:	CCCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:	InChI=1S/C35H49ClN2O9/c1-8-9-10-11-15-30(40)46-28-19-29(39)38(5)24-17-23(18-25(43-6)31(24)36)16-21(2)13-12-14-27(44-7)35(42)20-26(45-33(41)37-35)22(3)32-34(28,4)47-32/h12-14,17-18,22,26-28,32,42H,8-11,15-16,19-20H2,1-7H3,(H,37,41)/b14-12+,21-13+/t22-,26-,27-,28+,32+,34+,35+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate

5JS

5JS
表記:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate
組成式:	C36 H41 Cl N2 O8
SMILES:	CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12
InChi:	InChI=1S/C36H41ClN2O8/c1-21-11-10-14-27(43-5)25-19-28(45-35(42)38-25)22(2)34-36(3,47-34)30(46-32(41)18-23-12-8-7-9-13-23)20-31(40)39(4)26-16-24(15-21)17-29(44-6)33(26)37/h7-14,16-17,22,27-28,30,34H,15,18-20H2,1-6H3/b14-10+,21-11+/t22-,27-,28+,30+,34+,36+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate

5KI

5KI
表記:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate
組成式:	C30 H37 Cl N2 O8
SMILES:	CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3=CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:	InChI=1S/C30H37ClN2O8/c1-16-9-8-10-22(37-6)20-14-23(40-29(36)32-20)17(2)28-30(4,41-28)25(39-18(3)34)15-26(35)33(5)21-12-19(11-16)13-24(38-7)27(21)31/h8-10,12-14,17,22-23,25,28H,11,15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22-,23+,25+,28+,30+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate

5L5

5L5
表記:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
組成式:	C35 H43 Cl N2 O8
SMILES:	C#CCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C=3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl
InChi:	InChI=1S/C35H43ClN2O8/c1-8-9-10-11-15-31(40)45-29-20-30(39)38(5)25-17-23(18-28(43-7)32(25)36)16-21(2)13-12-14-26(42-6)24-19-27(44-34(41)37-24)22(3)33-35(29,4)46-33/h1,12-14,17-18,22,26-27,29,33H,9-11,15-16,19-20H2,2-7H3/b14-12+,21-13+/t22-,26-,27+,29+,33+,35+/m1/s1
定義日:	2021-07-20
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate

SMW

SMW
表記:	(2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid
組成式:	C51 H92 N4 O18 P2
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)(OC[CH](N)C(O)=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C51H92N4O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(56)67-37-41(71-46(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-69-75(65,66,70-39-42(52)50(60)61)73-74(63,64)68-40-43-47(58)48(59)49(72-43)55-36-35-44(53)54-51(55)62/h17-20,35-36,41-43,47-49,58-59,65-66H,3-16,21-34,37-40,52H2,1-2H3,(H,60,61)(H,63,64)(H2,53,54,62)/b19-17-,20-18-/t41-,42+,43-,47-,48-,49-/m1/s1
別名:	(2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid
定義日:	2020-11-25
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	(2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid

PO9

PO9
表記:	[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate
組成式:	C40 H78 O13 P2
SMILES:	CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O
InChi:	InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1
定義日:	2021-01-07
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S})-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

H9F

H9F
表記:	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
組成式:	C24 H40 N8 O4
SMILES:	OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
InChi:	InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
定義日:	2020-12-04
最終更新日:	2021-12-03
公開日:	2021-12-08
識別子（ID）:	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

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