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: 43884 件 BIRD

U7K

U7K
表記:	(E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one
組成式:	C27 H29 N5 O2 S
SMILES:	C[C](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
InChi:	InChI=1S/C27H29N5O2S/c1-27(34,18-29-26-32-12-4-7-19-5-3-9-23(35-26)24(19)32)25(33)31-15-13-30(14-16-31)22-8-2-6-20-17-28-11-10-21(20)22/h2-3,5-6,8-11,17,34H,4,7,12-16,18H2,1H3/b29-26+/t27-/m0/s1
別名:	(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
定義日:	2021-01-28
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one

U9Y

U9Y
表記:	1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
組成式:	C17 H18 Cl2 N6
SMILES:	c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c4cccc(c4Cl)Cl
InChi:	InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
定義日:	2020-05-05
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

V2J

V2J
表記:	5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine
組成式:	C15 H21 N6 O8 P
SMILES:	c21n(cnc1c(ncn2)N)C4C(C(C(COP(=O)(O)N3CC(CC3)C(=O)O)O4)O)O
InChi:	InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)21(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)20-2-1-7(3-20)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1
定義日:	2020-06-19
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine

V2P

V2P
表記:	(2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid
組成式:	C15 H21 N6 O8 P
SMILES:	C(C4N(P(O)(OCC3C(O)C(O)C(n1c2c(nc1)c(N)ncn2)O3)=O)CCC4)(O)=O
InChi:	InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)21-3-1-2-7(21)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1
定義日:	2020-06-19
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	(2S)-1-[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]pyrrolidine-2-carboxylic acid (non-preferred name)

V2S

V2S
表記:	(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
組成式:	C19 H23 N6 O8 P
SMILES:	C(C(NP(=O)(O)OCC3OC(n2c1c(c(N)ncn1)nc2)C(O)C3O)Cc4ccccc4)(O)=O
InChi:	InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1
定義日:	2020-06-19
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-phenylpropanoic acid (non-preferred name)

VLV

VLV
表記:	N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
組成式:	C20 H26 N4 O3 S
SMILES:	C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2)=O)NC(C)(C)C
InChi:	InChI=1S/C20H26N4O3S/c1-12-17(15-8-6-14(7-9-15)13(2)25)28-19(22-12)23-18(27)21-11-10-16(26)24-20(3,4)5/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,21,22,23,27)
定義日:	2020-08-27
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide

U0Z

U0Z
表記:	5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline
組成式:	C10 H10 N2 S
SMILES:	N=C1Sc2cccc3CCCN1c23
InChi:	InChI=1S/C10H10N2S/c11-10-12-6-2-4-7-3-1-5-8(13-10)9(7)12/h1,3,5,11H,2,4,6H2/b11-10+
別名:	3-Thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-imine
定義日:	2021-01-17
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-imine

U1W

U1W
表記:	3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine
組成式:	C12 H15 N3
SMILES:	CCN1C(=N)N2CCCc3cccc1c23
InChi:	InChI=1S/C12H15N3/c1-2-14-10-7-3-5-9-6-4-8-15(11(9)10)12(14)13/h3,5,7,13H,2,4,6,8H2,1H3/b13-12+
定義日:	2021-01-18
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine

VY7

VY7
表記:	1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
組成式:	C20 H24 N6 O4
SMILES:	C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C3)nc(N)nc4N)=O
InChi:	InChI=1S/C20H24N6O4/c21-18-13-9-26(10-14(13)23-20(22)24-18)17(27)11-30-16-4-2-1-3-15(16)25-7-5-12(6-8-25)19(28)29/h1-4,12H,5-11H2,(H,28,29)(H4,21,22,23,24)
定義日:	2020-09-21
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid

VYG

VYG
表記:	6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
組成式:	C20 H27 F3 N6 O2
SMILES:	C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3
InChi:	InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28)
定義日:	2020-09-21
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine

WCY

WCY
表記:	N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
組成式:	C21 H16 F6 N4 O S2
SMILES:	c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3
InChi:	InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1
定義日:	2020-10-14
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide

WEV

WEV
表記:	(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
組成式:	C35 H58 O9
SMILES:	COC1C=CC=C(CC(C)C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C(O2)C(C)C)C)O)=O)OC)C)C)O)C
InChi:	InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1
定義日:	2020-10-22
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	(5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose

SZD

SZD
表記:	3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide
組成式:	C20 H13 F5 N2 O4 S
SMILES:	Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
InChi:	InChI=1S/C20H13F5N2O4S/c21-13-8-12(9-14(22)10-13)19(28)26-16-2-1-3-18(11-16)32(29,30)27-15-4-6-17(7-5-15)31-20(23,24)25/h1-11,27H,(H,26,28)
定義日:	2020-03-13
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide

SZV

SZV
表記:	4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid
組成式:	C20 H14 N4 O5
SMILES:	c2(c(n1c(cncc1)n2)Nc3ccc(c(C(O)=O)c3)C(O)=O)c4c(cccc4)O
InChi:	InChI=1S/C20H14N4O5/c25-15-4-2-1-3-13(15)17-18(24-8-7-21-10-16(24)23-17)22-11-5-6-12(19(26)27)14(9-11)20(28)29/h1-10,22,25H,(H,26,27)(H,28,29)
定義日:	2020-03-16
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid

T58

T58
表記:	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
組成式:	C43 H53 N O9
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2c6)c5)cc1OC
InChi:	InChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1
定義日:	2020-12-15
最終更新日:	2021-03-12
公開日:	2021-03-17

T5B

T5B
表記:	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
組成式:	C43 H55 N O11
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c5)cc1OC
InChi:	InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1
定義日:	2020-12-15
最終更新日:	2021-03-12
公開日:	2021-03-17

T5H

T5H
表記:	2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione
組成式:	C43 H55 N O11
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c(OC)c5)cc1OC
InChi:	InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-41-38(51-3)23-30(24-39(41)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34-,35+,40-/m0/s1
定義日:	2020-12-15
最終更新日:	2021-03-12
公開日:	2021-03-17

XE1

XE1
表記:	N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)
組成式:	H9 N2 O8 P3
SMILES:	N(P(NP(=O)(O)O)(O)O)P(O)(=O)O
InChi:	InChI=1S/H9N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h3-4,11H,(H3,1,5,6,7)(H3,2,8,9,10)
定義日:	2020-12-14
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)

XHM

XHM
表記:	6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
組成式:	C26 H24 F N5
SMILES:	c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F
InChi:	InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3
定義日:	2020-12-17
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile

XHS

XHS
表記:	6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
組成式:	C23 H23 F N6 O
SMILES:	CN1CCN(CC1)c2cccc(n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5
InChi:	InChI=1S/C23H23FN6O/c1-28-9-11-29(12-10-28)21-7-4-8-22(27-21)30-19-13-18(25-14-16(19)15-26-30)23-17(24)5-3-6-20(23)31-2/h3-8,13-15H,9-12H2,1-2H3
定義日:	2020-12-17
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine

XHV

XHV
表記:	6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
組成式:	C24 H24 F N5 O
SMILES:	CN1CCN(CC1)c2ccc(cc2)n3c5c(cn3)cnc(c4c(cccc4F)OC)c5
InChi:	InChI=1S/C24H24FN5O/c1-28-10-12-29(13-11-28)18-6-8-19(9-7-18)30-22-14-21(26-15-17(22)16-27-30)24-20(25)4-3-5-23(24)31-2/h3-9,14-16H,10-13H2,1-2H3
定義日:	2020-12-17
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine

XN7

XN7
表記:	N,N~2~-bis(2-hydroxyethyl)glycinamide
組成式:	C6 H14 N2 O3
SMILES:	C(CNCC(NCCO)=O)O
InChi:	InChI=1S/C6H14N2O3/c9-3-1-7-5-6(11)8-2-4-10/h7,9-10H,1-5H2,(H,8,11)
定義日:	2020-12-22
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	N,N~2~-bis(2-hydroxyethyl)glycinamide

Y2P

Y2P
表記:	2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
組成式:	C29 H27 F5 N6 O4
SMILES:	N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)F)=O
InChi:	InChI=1S/C29H27F5N6O4/c1-16(29(32,33)34)39(12-17-3-6-20(30)7-4-17)25(42)15-40-26(43)28(37-27(40)44)10-23(31)21-9-18(5-8-22(21)28)19-11-36-38(13-19)14-24(41)35-2/h3-9,11,13,16,23H,10,12,14-15H2,1-2H3,(H,35,41)(H,37,44)/t16-,23+,28-/m0/s1
定義日:	2021-01-29
最終更新日:	2021-03-12
公開日:	2021-03-17
識別子（ID）:	2-[(3'R,4S)-3'-fluoro-5'-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

EUI

EUI
表記:	[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE
組成式:	C21 H21 F3 I N3 O2
SMILES:	O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
InChi:	InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
定義日:	2012-03-14
最終更新日:	2021-03-12
公開日:	2012-12-14
識別子（ID）:	{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone

KTB

KTB
表記:	NeuGc GM3
組成式:	C23 H39 N O20
SMILES:	OC[CH](O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)CO)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O
InChi:	InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1
定義日:	2019-06-21
最終更新日:	2021-03-08
公開日:	2020-07-15
識別子（ID）:	(2~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-5-(2-oxidanylethanoylamino)-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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