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QMW
QMW
Name:1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
Formula:C15 H18 N4 O2
SMILES:Nc1nnc(cc1N2CCC(O)CC2)c3ccccc3O
InChi:InChI=1S/C15H18N4O2/c16-15-13(19-7-5-10(20)6-8-19)9-12(17-18-15)11-3-1-2-4-14(11)21/h1-4,9-10,20-21H,5-8H2,(H2,16,18)
Synonyms:DP28
Definition date:2020-07-06
Last modified:2020-08-21
Release date:2020-08-26
Identifier:1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
VJ1
VJ1
Name:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
Formula:C34 H68 N O12 P
SMILES:C(=O)(CC(CCCCCCCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CCCCCCCCCCC)O)O)O)CO
InChi:InChI=1S/C34H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,30-34,36-38,40-41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,30-,31-,32-,33-,34-/m1/s1
Definition date:2020-08-13
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
VJ4
VJ4
Name:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
Formula:C22 H44 N O11 P
SMILES:N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O
InChi:InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1
Definition date:2020-08-13
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-beta-D-glucopyranose
QPW
QPW
Name:2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
Formula:C24 H28 Cl N3 O4
SMILES:CCCN(C[CH]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2
InChi:InChI=1S/C24H28ClN3O4/c1-3-8-28(14-17-7-9-31-15-17)23(29)18-11-20-22(21(12-18)30-2)32-24(27-20)26-13-16-5-4-6-19(25)10-16/h4-6,10-12,17H,3,7-9,13-15H2,1-2H3,(H,26,27)/t17-/m0/s1
Definition date:2020-07-22
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
YR0
YR0
Name:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:C31 H32 N6 O4 S
SMILES:O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
InChi:InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
Definition date:2020-05-11
Last modified:2020-08-21
Release date:2020-08-26
Identifier:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
QQ5
QQ5
Name:[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
Formula:C22 H24 Cl N3 O4
SMILES:COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C4
InChi:InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-18(13)27)21(28)15-9-17-20(19(10-15)29-2)30-22(25-17)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,18,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1
Definition date:2020-07-23
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
QQE
QQE
Name:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Formula:C24 H28 Cl N3 O5
SMILES:COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO
InChi:InChI=1S/C24H28ClN3O5/c1-14-12-28(19(7-8-29)13-32-14)23(30)17-10-20-22(21(11-17)31-3)33-24(27-20)26-15(2)16-5-4-6-18(25)9-16/h4-6,9-11,14-15,19,29H,7-8,12-13H2,1-3H3,(H,26,27)/t14-,15+,19-/m0/s1
Definition date:2020-07-24
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
QQK
QQK
Name:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Formula:C26 H32 Cl N3 O5
SMILES:CC[CH]1CO[C](C)(CCO)CN1C(=O)c2cc(OC)c3oc(N[CH](C)c4cccc(Cl)c4)nc3c2
InChi:InChI=1S/C26H32ClN3O5/c1-5-20-14-34-26(3,9-10-31)15-30(20)24(32)18-12-21-23(22(13-18)33-4)35-25(29-21)28-16(2)17-7-6-8-19(27)11-17/h6-8,11-13,16,20,31H,5,9-10,14-15H2,1-4H3,(H,28,29)/t16-,20-,26+/m1/s1
Definition date:2020-07-24
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
QQT
QQT
Name:[2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Formula:C24 H27 Cl F N3 O5
SMILES:COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO
InChi:InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14-,18-,20+/m0/s1
Definition date:2020-07-24
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
QQW
QQW
Name:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{R},5~{R})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
Formula:C24 H28 Cl N3 O5
SMILES:COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO
InChi:InChI=1S/C24H28ClN3O5/c1-14-12-28(19(7-8-29)13-32-14)23(30)17-10-20-22(21(11-17)31-3)33-24(27-20)26-15(2)16-5-4-6-18(25)9-16/h4-6,9-11,14-15,19,29H,7-8,12-13H2,1-3H3,(H,26,27)/t14-,15-,19-/m1/s1
Definition date:2020-07-24
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{R},5~{R})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
V67
V67
Name:4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
Formula:C15 H9 F2 N5 O3
SMILES:n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(O)=O)=O
InChi:InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)
Definition date:2020-07-06
Last modified:2020-08-21
Release date:2020-08-26
Identifier:4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
T6S
T6S
Name:alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
Formula:C12 H22 O14 S
SMILES:C1(C(O)C(O)C(C(O1)OC2C(O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O
InChi:InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Definition date:2018-08-07
Last modified:2020-08-21
Release date:2020-08-26
Identifier:alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
QTD
QTD
Name:4-phenoxybenzene-1-sulfonamide
Formula:C12 H11 N O3 S
SMILES:c2(Oc1ccc(S(N)(=O)=O)cc1)ccccc2
InChi:InChI=1S/C12H11NO3S/c13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:4-phenoxybenzene-1-sulfonamide
QF4
QF4
Name:benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
Formula:C23 H26 F N5 O4 S
SMILES:N3(S(F)(=Nc2cccc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3)C(=O)N
InChi:InChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1
Definition date:2019-10-21
Last modified:2020-08-21
Release date:2020-08-26
Identifier:benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
QTG
QTG
Name:4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide
Formula:C10 H14 F N O2 S
SMILES:c1c(c(cc(c1)F)C)S(NCCC)(=O)=O
InChi:InChI=1S/C10H14FNO2S/c1-3-6-12-15(13,14)10-5-4-9(11)7-8(10)2/h4-5,7,12H,3,6H2,1-2H3
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide
QTJ
QTJ
Name:4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
Formula:C12 H9 Cl F N O3 S
SMILES:NS(c1ccc(cc1)Oc2cc(c(cc2)F)Cl)(=O)=O
InChi:InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)14)18-8-1-4-10(5-2-8)19(15,16)17/h1-7H,(H2,15,16,17)
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
QTM
QTM
Name:3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
Formula:C14 H14 Cl F N2 O3 S
SMILES:NCCc1cc(S(N)(=O)=O)ccc1Oc2ccc(c(Cl)c2)F
InChi:InChI=1S/C14H14ClFN2O3S/c15-12-8-10(1-3-13(12)16)21-14-4-2-11(22(18,19)20)7-9(14)5-6-17/h1-4,7-8H,5-6,17H2,(H2,18,19,20)
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
QTS
QTS
Name:1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
Formula:C14 H12 Cl N3
SMILES:n3c1c(cccc1)n(Cc2ccc(cc2)Cl)c3N
InChi:InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
QTV
QTV
Name:1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole
Formula:C11 H10 F N3 O2
SMILES:n2c(cn(Cc1ccc(cc1)F)c2C)[N+]([O-])=O
InChi:InChI=1S/C11H10FN3O2/c1-8-13-11(15(16)17)7-14(8)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3
Definition date:2019-12-18
Last modified:2020-08-21
Release date:2020-08-26
Identifier:1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole
V9G
V9G
Name:7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE
Formula:C22 H32 N10 O17 P3
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(N)ncnc56
InChi:InChI=1S/C22H32N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H2,23,25,26)(H3,24,28,29,36)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
Definition date:2020-07-21
Last modified:2020-08-21
Release date:2020-08-26
Identifier:[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
U41
U41
Name:3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
Formula:C21 H20 Cl F N2 O2
SMILES:C(=O)(c1cccc(c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C4
InChi:InChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20-,21+/m1/s1
Definition date:2020-04-15
Last modified:2020-08-21
Release date:2020-08-26
Identifier:3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
88B
88B
Name:4-diazanyl-4-oxidanylidene-butanoic acid
Formula:C4 H8 N2 O3
SMILES:NNC(=O)CCC(O)=O
InChi:InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
Definition date:2019-07-25
Last modified:2020-08-21
Release date:2020-08-26
Identifier:4-diazanyl-4-oxidanylidene-butanoic acid
F4U
F4U
Name:2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
Formula:C13 H10 N2 O5
SMILES:Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1
InChi:InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1
Definition date:2020-03-26
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
F66
F66
Name:2-(2-methyl-1H-indol-3-yl)ethanamine
Formula:C11 H14 N2
SMILES:Cc1[nH]c2ccccc2c1CCN
InChi:InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
Synonyms:2-Methyltryptamine
Definition date:2020-04-01
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-(2-methyl-1~{H}-indol-3-yl)ethanamine
FFR
FFR
Name:2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
Formula:C30 H27 F N6 O4
SMILES:OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1
InChi:InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1
Definition date:2020-05-11
Last modified:2020-08-21
Release date:2020-08-26
Identifier:2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

245663

PDB entries from 2025-12-03

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