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PDB Info pages Status search Chemie search: 39822 results BIRD

SJI

SJI
Name:	N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
Formula:	C24 H36 N4 O2
SMILES:	CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
InChi:	InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
Definition date:	2022-07-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide

T83

T83
Name:	7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Formula:	C10 H8 O4
SMILES:	COc1cc2C=CC(=O)Oc2cc1O
InChi:	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	7-hydroxy-6-methoxy-2H-1-benzopyran-2-one

T8Q

T8Q
Name:	N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
Formula:	C23 H36 N6 O6
SMILES:	CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine

T96

T96
Name:	N-[(4-aminophenyl)methyl]adenosine
Formula:	C17 H20 N6 O4
SMILES:	Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(4-aminophenyl)methyl]adenosine

T9I

T9I
Name:	N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
Formula:	C19 H21 N5 O4
SMILES:	OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
InChi:	InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine

T9R

T9R
Name:	N-[(4-hydroxyphenyl)methyl]adenosine
Formula:	C17 H19 N5 O5
SMILES:	Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(4-hydroxyphenyl)methyl]adenosine

TAI

TAI
Name:	N-[3-(4-aminophenyl)propyl]adenosine
Formula:	C19 H24 N6 O4
SMILES:	Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[3-(4-aminophenyl)propyl]adenosine

IZU

IZU
Name:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
Formula:	C32 H57 O8 P
SMILES:	C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C32H57O8P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-39-41(37,38)22-29-31(35)32(36)30(34)28(21-33)40-29/h11,13,15,17,27-36H,7-10,12,14,16,18-22H2,1-6H3,(H,37,38)/b24-13+,25-15-,26-17+/t27-,28+,29-,30+,31+,32-/m0/s1
Definition date:	2022-04-22
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid

IZY

IZY
Name:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
Formula:	C31 H55 O9 P
SMILES:	C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27+,28+,29-,30-,31-/m0/s1
Definition date:	2022-04-22
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate

KQO

KQO
Name:	(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
Formula:	C25 H28 F N5 O3
SMILES:	COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4
InChi:	InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1
Definition date:	2022-10-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide

LAW

LAW
Name:	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide
Formula:	C25 H32 N12 O9 S
SMILES:	NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C25H32N12O9S/c26-3-5-47(42,43)34-6-11-16(38)19(41)25(45-11)37-13(35-15-21(28)30-9-32-23(15)37)2-1-4-44-7-12-17(39)18(40)24(46-12)36-10-33-14-20(27)29-8-31-22(14)36/h8-12,16-19,24-25,34,38-41H,3-7,26H2,(H2,27,29,31)(H2,28,30,32)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
Definition date:	2022-06-29
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide

LDI

LDI
Name:	1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
Formula:	C15 H23 N3 O2
SMILES:	ONC(=O)C1CCN(CCNCc2ccccc2)CC1
InChi:	InChI=1S/C15H23N3O2/c19-15(17-20)14-6-9-18(10-7-14)11-8-16-12-13-4-2-1-3-5-13/h1-5,14,16,20H,6-12H2,(H,17,19)
Definition date:	2022-03-02
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide

KG6

KG6
Name:	3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
Formula:	C28 H35 N13 O9
SMILES:	NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid

KGI

KGI
Name:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:	C27 H33 N13 O9
SMILES:	NCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:	InChI=1S/C27H33N13O9/c28-4-14(41)31-5-11-18(44)21(47)27(48-11)40-13(37-17-23(30)33-9-35-25(17)40)2-1-3-38(7-15(42)43)6-12-19(45)20(46)26(49-12)39-10-36-16-22(29)32-8-34-24(16)39/h8-12,18-21,26-27,44-47H,3-7,28H2,(H,31,41)(H,42,43)(H2,29,32,34)(H2,30,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

KGX

KGX
Name:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:	C28 H36 N14 O9
SMILES:	NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:	InChI=1S/C28H36N14O9/c29-3-4-32-28(49)33-6-12-18(45)21(48)27(50-12)42-14(39-17-23(31)35-10-37-25(17)42)2-1-5-40(8-15(43)44)7-13-19(46)20(47)26(51-13)41-11-38-16-22(30)34-9-36-24(16)41/h9-13,18-21,26-27,45-48H,3-8,29H2,(H,43,44)(H2,30,34,36)(H2,31,35,37)(H2,32,33,49)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

KH9

KH9
Name:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:	C29 H38 N14 O9
SMILES:	NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:	InChI=1S/C29H38N14O9/c30-4-2-5-33-29(50)34-7-13-19(46)22(49)28(51-13)43-15(40-18-24(32)36-11-38-26(18)43)3-1-6-41(9-16(44)45)8-14-20(47)21(48)27(52-14)42-12-39-17-23(31)35-10-37-25(17)42/h10-14,19-22,27-28,46-49H,2,4-9,30H2,(H,44,45)(H2,31,35,37)(H2,32,36,38)(H2,33,34,50)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

KHL

KHL
Name:	(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
Formula:	C28 H34 N14 O8
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:	InChI=1S/C28H34N14O8/c29-22-16-24(36-9-34-22)41(11-38-16)26-20(46)19(45)13(50-26)7-40-5-1-2-14-39-17-23(30)35-10-37-25(17)42(14)27-21(47)18(44)12(49-27)6-33-28(48)32-4-3-31-15(43)8-40/h9-13,18-21,26-27,44-47H,3-8H2,(H,31,43)(H2,29,34,36)(H2,30,35,37)(H2,32,33,48)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione

KHX

KHX
Name:	(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
Formula:	C28 H33 N13 O8
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC(=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c(N)ncnc67)C#CC4)[CH](O)[CH]3O
InChi:	InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)8-39-4-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)7-32-16(43)6-15(42)31-3-5-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,42)(H,32,43)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione

KIC

KIC
Name:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:	C28 H35 N13 O9
SMILES:	NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:	InChI=1S/C28H35N13O9/c29-4-3-15(42)32-6-12-19(45)22(48)28(49-12)41-14(38-18-24(31)34-10-36-26(18)41)2-1-5-39(8-16(43)44)7-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

KIG

KIG
Name:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:	C27 H35 N13 O10 S
SMILES:	NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:	InChI=1S/C27H35N13O10S/c28-3-5-51(47,48)36-6-12-18(43)21(46)27(49-12)40-14(37-17-23(30)32-10-34-25(17)40)2-1-4-38(8-15(41)42)7-13-19(44)20(45)26(50-13)39-11-35-16-22(29)31-9-33-24(16)39/h9-13,18-21,26-27,36,43-46H,3-8,28H2,(H,41,42)(H2,29,31,33)(H2,30,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

KIO

KIO
Name:	(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
Formula:	C27 H31 N13 O8
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:	InChI=1S/C27H31N13O8/c28-22-16-24(34-8-32-22)39(10-36-16)26-20(45)19(44)12(48-26)6-38-3-1-2-13-37-17-23(29)33-9-35-25(17)40(13)27-21(46)18(43)11(47-27)4-30-14(41)5-31-15(42)7-38/h8-12,18-21,26-27,43-46H,3-7H2,(H,30,41)(H,31,42)(H2,28,32,34)(H2,29,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione

KIT

KIT
Name:	(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione
Formula:	C28 H33 N13 O8
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:	InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)7-39-5-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)6-32-15(42)3-4-31-16(43)8-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,43)(H,32,42)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:	2022-05-25
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione

I2D

I2D
Name:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
Formula:	C23 H19 Cl N4 O
SMILES:	Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
InChi:	InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide

I2N

I2N
Name:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C27 H20 Cl F N4 O
SMILES:	Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChi:	InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide

OA9

OA9
Name:	Mesaconyl Coenzme A
Formula:	C26 H40 N7 O19 P3 S
SMILES:	CC(=CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
Synonyms:	(~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid
Definition date:	2022-09-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid

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