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PDB Info pages Status search Chemie search: 36426 results BIRD

Q0L

Q0L
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C33 H39 Cl N9 O14 P2
SMILES:	Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C33H38ClN9O14P2/c1-16-23(40-41-30(16)39-22(44)7-4-17-2-5-19(34)6-3-17)18-8-10-42(11-9-18)32-27(47)25(45)20(55-32)12-53-58(49,50)57-59(51,52)54-13-21-26(46)28(48)33(56-21)43-15-38-24-29(35)36-14-37-31(24)43/h2-3,5-6,8-11,14-15,20-21,25-28,32-33,45-48H,4,7,12-13H2,1H3,(H5,35,36,37,39,44,49,50,51,52)/p+1/t20-,21-,25-,26-,27-,28-,32-,33-/m1/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{3-[3-(4-chlorophenyl)propanamido]-4-methyl-1H-pyrazol-5-yl}pyridin-1-ium (non-preferred name)

Q0U

Q0U
Name:	[[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C25 H34 F3 N8 O14 P2
SMILES:	FC(F)(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C25H33F3N8O14P2/c1-34(24(41)30-9-25(26,27)28)6-12-2-4-35(5-3-12)22-18(39)16(37)13(48-22)7-46-51(42,43)50-52(44,45)47-8-14-17(38)19(40)23(49-14)36-11-33-15-20(29)31-10-32-21(15)36/h2-5,10-11,13-14,16-19,22-23,37-40H,6-9H2,1H3,(H4-,29,30,31,32,41,42,43,44,45)/p+1/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{[N-methyl(2,2,2-trifluoroethyl)carbamamido]methyl}pyridin-1-ium (non-preferred name)

Q1F

Q1F
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C26 H36 F3 N8 O14 P2
SMILES:	FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C26H35F3N8O14P2/c1-12(35(2)25(42)31-9-26(27,28)29)13-3-5-36(6-4-13)23-19(40)17(38)14(49-23)7-47-52(43,44)51-53(45,46)48-8-15-18(39)20(41)24(50-15)37-11-34-16-21(30)32-10-33-22(16)37/h3-6,10-12,14-15,17-20,23-24,38-41H,7-9H2,1-2H3,(H4-,30,31,32,33,42,43,44,45,46)/p+1/t12-,14+,15+,17+,18+,19+,20+,23+,24+/m0/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(1S)-1-[N-methyl(2,2,2-trifluoroethyl)carbamamido]ethyl}pyridin-1-ium (non-preferred name)

Q1O

Q1O
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C26 H36 F3 N8 O15 P2
SMILES:	FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c3NC(N)=NC4=O)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C26H35F3N8O15P2/c1-11(35(2)25(43)31-9-26(27,28)29)12-3-5-36(6-4-12)22-18(40)16(38)13(50-22)7-48-53(44,45)52-54(46,47)49-8-14-17(39)19(41)23(51-14)37-10-32-15-20(37)33-24(30)34-21(15)42/h3-6,10-11,13-14,16-19,22-23,38-41H,7-9H2,1-2H3,(H5-,30,31,33,34,42,43,44,45,46,47)/p+1/t11-,13+,14+,16+,17+,18+,19+,22+,23+/m0/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(1S)-1-[N-methyl(2,2,2-trifluoroethyl)carbamamido]ethyl}pyridin-1-ium (non-preferred name)

Q1X

Q1X
Name:	[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C26 H37 F3 N8 O17 P3
SMILES:	FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O
InChi:	InChI=1S/C26H36F3N8O17P3/c1-12(35(2)25(41)31-9-26(27,28)29)13-3-5-36(6-4-13)23-19(40)17(38)14(51-23)7-49-56(45,46)54-57(47,48)50-8-15-18(39)20(53-55(42,43)44)24(52-15)37-11-34-16-21(30)32-10-33-22(16)37/h3-6,10-12,14-15,17-20,23-24,38-40H,7-9H2,1-2H3,(H6-,30,31,32,33,41,42,43,44,45,46,47,48)/p+1/t12-,14+,15+,17+,18+,19+,20+,23+,24+/m0/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(1S)-1-[N-methyl(2,2,2-trifluoroethyl)carbamamido]ethyl}pyridin-1-ium (non-preferred name)

Q2C

Q2C
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C37 H49 N8 O16 P2 S
SMILES:	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cc(sc3)c3ccc4N(C)C(=O)C=C(NC5CCC(OCCOC)CC5)c4c3)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C37H48N8O16P2S/c1-43-24-8-3-19(11-22(24)23(12-28(43)46)42-20-4-6-21(7-5-20)56-10-9-55-2)27-13-44(18-64-27)36-32(49)30(47)25(59-36)14-57-62(51,52)61-63(53,54)58-15-26-31(48)33(50)37(60-26)45-17-41-29-34(38)39-16-40-35(29)45/h3,8,11-13,16-18,20-21,25-26,30-33,36-37,47-50H,4-7,9-10,14-15H2,1-2H3,(H4-,38,39,40,42,46,51,52,53,54)/p+1/t20-,21+,25-,26-,30-,31-,32-,33-,36-,37-/m1/s1
Definition date:	2022-05-31
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(5P)-3-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-5-(4-{[(1s,4S)-4-(2-methoxyethoxy)cyclohexyl]amino}-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl)-1,3-thiazol-3-ium (non-preferred name)

WEL

WEL
Name:	(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C25 H37 N5 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-05
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WEQ

WEQ
Name:	(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen
Formula:	C25 H37 N5 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-09-05
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(1R,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WF5

WF5
Name:	(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 Cl N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36ClN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-06
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WGO

WGO
Name:	N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-09-08
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(1R,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WGU

WGU
Name:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-08
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

SE9

SE9
Name:	(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O4
SMILES:	OC1=C(N=C(NC1=O)c1cccc(c1)C(F)(F)F)C(=O)NCCc1ccnc(OC)c1
InChi:	InChI=1S/C20H17F3N4O4/c1-31-14-9-11(5-7-24-14)6-8-25-18(29)15-16(28)19(30)27-17(26-15)12-3-2-4-13(10-12)20(21,22)23/h2-5,7,9-10,28H,6,8H2,1H3,(H,25,29)(H,26,27,30)
Definition date:	2022-06-30
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

T8I

T8I
Name:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O4
SMILES:	COc1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1ccc(cc1)C(F)(F)F
InChi:	InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-2-4-13(5-3-12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)
Definition date:	2022-07-20
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide

IZR

IZR
Name:	(2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C50 H59 Cl F N9 O5 S3
SMILES:	Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCSC(C)(C)[CH](NC(=O)C4(F)CC4)C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C
InChi:	InChI=1S/C50H59ClFN9O5S3/c1-28-30(3)69-47-40(28)41(33-15-17-35(51)18-16-33)56-37(44-59-58-31(4)61(44)47)24-39(63)53-21-9-7-8-10-22-68-49(5,6)43(57-48(66)50(52)19-20-50)46(65)60-26-36(62)23-38(60)45(64)54-25-32-11-13-34(14-12-32)42-29(2)55-27-67-42/h11-18,27,36-38,43,62H,7-10,19-26H2,1-6H3,(H,53,63)(H,54,64)(H,57,66)/t36-,37+,38+,43-/m1/s1
Definition date:	2022-04-22
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

U0I

U0I
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
Formula:	C22 H20 F3 N3 O5
SMILES:	OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1
InChi:	InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)
Definition date:	2022-08-01
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

U9U

U9U
Name:	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F3 N4 O3
SMILES:	FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
InChi:	InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
Definition date:	2022-08-15
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide

8ZF

8ZF
Name:	11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
Formula:	C24 H27 F2 N5 O4
SMILES:	CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
InChi:	InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
Synonyms:	Pemigatinib
Definition date:	2021-12-28
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one

K2F

K2F
Name:	2'-methoxyethyl-adenosine-5'-thiophosphate
Formula:	C13 H20 N5 O7 P S
SMILES:	COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H20N5O7PS/c1-22-2-3-23-10-9(19)7(4-24-26(20,21)27)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,27)/t7-,9-,10-,13-/m1/s1
Synonyms:	(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol
Definition date:	2022-05-16
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol

K39

K39
Name:	2'-methoxyethyl-guanosine-5'-thiophosphate
Formula:	C13 H20 N5 O8 P S
SMILES:	COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:	InChI=1S/C13H20N5O8PS/c1-23-2-3-24-9-8(19)6(4-25-27(21,22)28)26-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,28)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1
Synonyms:	2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one
Definition date:	2022-05-17
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one

IF8

IF8
Name:	4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
Formula:	C24 H25 Br N4 O
SMILES:	Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
InChi:	InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2
Definition date:	2022-03-16
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one

IFF

IFF
Name:	(2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C53 H62 Br F N8 O5 S
SMILES:	Cc1ncsc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)CC%10)C(C)(C)C
InChi:	InChI=1S/C53H62BrFN8O5S/c1-31-45(69-30-56-31)34-16-14-33(15-17-34)39(57-47(65)43-28-37(64)29-61(43)49(67)46(52(2,3)4)58-50(68)53(55)22-23-53)12-8-24-60-25-20-32(21-26-60)35-18-19-40-42(27-35)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-13-41(44)63(40)51/h7,11,13-19,27,30,32,36-37,39,43,46,64H,5-6,8-10,12,20-26,28-29H2,1-4H3,(H,57,65)(H,58,68)/t37-,39+,43+,46-/m1/s1
Definition date:	2022-03-16
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

IFJ

IFJ
Name:	(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C56 H70 Br N9 O6 S
SMILES:	C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
InChi:	InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1
Definition date:	2022-03-16
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

6FI

6FI
Name:	6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine
Formula:	C17 H24 N4 O3 S
SMILES:	CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2
InChi:	InChI=1S/C17H24N4O3S/c1-18-16-12-15(19-17(20-16)25(4,22)23)13-6-8-14(9-7-13)24-11-5-10-21(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,20)
Definition date:	2021-09-10
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	6-[4-[3-(dimethylamino)propoxy]phenyl]-~{N}-methyl-2-methylsulfonyl-pyrimidin-4-amine

M2U

M2U
Name:	~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
Formula:	C11 H13 N3 O2 S
SMILES:	CN[S](=O)(=O)c1cnn(c1C)c2ccccc2
InChi:	InChI=1S/C11H13N3O2S/c1-9-11(17(15,16)12-2)8-13-14(9)10-6-4-3-5-7-10/h3-8,12H,1-2H3
Definition date:	2022-07-21
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide

M3U

M3U
Name:	(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
Formula:	C14 H15 F2 N5 O3
SMILES:	CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
InChi:	InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1
Definition date:	2022-07-21
Last modified:	2022-09-09
Release date:	2022-09-14
Identifier:	(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide

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