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25J
25J
Name:4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
Formula:C23 H19 F N6 O2
SMILES:O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
InChi:InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
Definition date:2021-06-25
Last modified:2022-06-24
Release date:2022-06-29
Identifier:4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
QQA
QQA
Name:1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
Formula:C23 H24 Cl2 N8 O3
SMILES:CN1CC(=O)N(CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2)nc1c1ccc(Cl)cc1Cl
InChi:InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
Definition date:2019-12-07
Last modified:2022-06-22
Release date:2020-01-15
Identifier:1-[(2P)-6-({2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino)-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methylpiperazin-2-one
UQE
UQE
Name:(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
Formula:C21 H20 N6 O5 S2
SMILES:ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2
InChi:InChI=1S/C21H20N6O5S2/c28-16-6-4-14(5-7-16)11-18(21(29)25-30)27-13-15(24-26-27)12-23-34(31,32)20-9-8-19(33-20)17-3-1-2-10-22-17/h1-10,13,18,23,28,30H,11-12H2,(H,25,29)/t18-/m0/s1
Definition date:2021-03-08
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
USK
USK
Name:(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
Formula:C23 H23 N5 O5 S2
SMILES:ONC(=O)C[CH](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
InChi:InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)26-31)28-19(14-24-27-28)15-25-35(32,33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,25,29,31H,12-13,15H2,(H,26,30)/t18-/m0/s1
Definition date:2021-03-12
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
0HP
0HP
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide
Formula:C22 H20 N4 O S
SMILES:NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1)c4ccccc4
InChi:InChI=1S/C22H20N4OS/c23-22(24)19-12-17(15-4-2-1-3-5-15)20(28-19)13-26-21(27)11-14-6-7-16-8-9-25-18(16)10-14/h1-10,12,25H,11,13H2,(H3,23,24)(H,26,27)
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide
0I2
0I2
Name:(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
Formula:C19 H23 N3 O2 S
SMILES:NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3
InChi:InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
0IC
0IC
Name:4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
Formula:C18 H23 N O6 S Se Te
SMILES:COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
InChi:InChI=1S/C18H23NO6SSeTe/c1-23-16-8-15(9-17(24-2)18(16)25-3)28-11-12(20)10-27-14-6-4-13(5-7-14)26(19,21)22/h4-9,12,20H,10-11H2,1-3H3,(H2,19,21,22)/t12-/m0/s1
Synonyms:4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:4-[(2~{S})-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
0IG
0IG
Name:~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
Formula:C18 H16 N9 O3 S
SMILES:CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O
InChi:InChI=1S/C18H15N9O3S/c1-25-15-14(16(29)26(2)18(25)30)27(9-20-15)7-13(28)22-17-21-12(8-31-17)10-3-5-11(6-4-10)23-24-19/h3-6,8-9,19H,7H2,1-2H3/p+1
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:azanylidene-[4-[2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoylamino]-1,3-thiazol-4-yl]phenyl]imino-azanium
0V1
0V1
Name:(2~{S})-butane-1,2,4-triol
Formula:C4 H10 O3
SMILES:OCC[CH](O)CO
InChi:InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
Synonyms:(S)-1,2,4-butanentriol
Definition date:2021-06-09
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S})-butane-1,2,4-triol
8IZ
8IZ
Name:5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
Formula:C10 H14 N2 O6
SMILES:CN1C=C([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O
InChi:InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
Definition date:2021-12-17
Last modified:2022-06-17
Release date:2022-06-22
Identifier:5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
C3U
C3U
Name:1-chloranyl-2-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1ccccc1Cl
InChi:InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Synonyms:1-Chloro-2-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-2-methyl-benzene
C4O
C4O
Name:1-chloranyl-4-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1ccc(Cl)cc1
InChi:InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:1-chloro-4-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-4-methyl-benzene
C4U
C4U
Name:1-chloranyl-3-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1cccc(Cl)c1
InChi:InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Synonyms:1-chloro-3-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-3-methyl-benzene
C5O
C5O
Name:1-bromanyl-4-methyl-benzene
Formula:C7 H7 Br
SMILES:Cc1ccc(Br)cc1
InChi:InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:1-bromo-4-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-bromanyl-4-methyl-benzene
5VP
5VP
Name:4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:C19 H14 Cl N3 O S
SMILES:Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)
Definition date:2021-07-23
Last modified:2022-06-17
Release date:2022-06-22
Identifier:4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
09W
09W
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C21 H19 N3 O2 S
SMILES:NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4
InChi:InChI=1S/C21H19N3O2S/c22-20(23)17-11-16(13-5-2-1-3-6-13)18(27-17)12-24-21(25)15-8-4-7-14-9-10-26-19(14)15/h1-8,11H,9-10,12H2,(H3,22,23)(H,24,25)
Definition date:2021-06-03
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
0B7
0B7
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide
Formula:C21 H18 N4 O S
SMILES:NC(=N)c1sc(CNC(=O)c2ccc3cc[nH]c3c2)c(c1)c4ccccc4
InChi:InChI=1S/C21H18N4OS/c22-20(23)18-11-16(13-4-2-1-3-5-13)19(27-18)12-25-21(26)15-7-6-14-8-9-24-17(14)10-15/h1-11,24H,12H2,(H3,22,23)(H,25,26)
Definition date:2021-06-03
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide
0BL
0BL
Name:(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
Formula:C22 H21 N3 O2 S
SMILES:C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
InChi:InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1
Definition date:2021-06-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
0BS
0BS
Name:2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
Formula:C21 H19 N3 O3 S
SMILES:NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
InChi:InChI=1S/C21H19N3O3S/c22-21(23)18-10-15(14-4-2-1-3-5-14)19(28-18)11-24-20(25)9-13-6-7-16-17(8-13)27-12-26-16/h1-8,10H,9,11-12H2,(H3,22,23)(H,24,25)
Definition date:2021-06-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
EMY
EMY
Name:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
Formula:C19 H16 Cl N3 O2 S
SMILES:Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
InChi:InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
Definition date:2021-12-09
Last modified:2022-06-17
Release date:2022-06-22
Identifier:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
2I2
2I2
Name:pentadecaoxodiphosphopentatungstate
Formula:H10 O23 P2 W5
SMILES:O[W]123(O)O[P]4(=O)[O+]5[W]6(O)(O)(O[P]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3
InChi:InChI=1S/2HO4P.10H2O.5O.5W/c2*1-5(2,3)4
Definition date:2021-06-15
Last modified:2022-06-17
Release date:2022-06-22
G7L
G7L
Name:N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
Formula:C9 H9 F3 N2 O S
SMILES:CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C
InChi:InChI=1S/C9H9F3N2OS/c1-3-8(15)14(2)4-7-13-6(5-16-7)9(10,11)12/h3,5H,1,4H2,2H3
Definition date:2020-08-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-methyl-~{N}-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
GAY
GAY
Name:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
Formula:C22 H19 F N4 O3
SMILES:COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O
InChi:InChI=1S/C22H19FN4O3/c1-13(28)19-10-17(20-9-15(30-3)7-8-27(19)20)22(29)25-18-6-4-5-16(21(18)23)14-11-24-26(2)12-14/h4-12H,1-3H3,(H,25,29)
Definition date:2022-05-06
Last modified:2022-06-17
Release date:2022-06-22
Identifier:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
GJ0
GJ0
Name:(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
Formula:C16 H13 Br F2 N2 O4
SMILES:N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
InChi:InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
Synonyms:WAY-213613
Definition date:2022-05-13
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
GOR
GOR
Name:6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula:C16 H9 N O6
SMILES:OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+]([O-])=O
InChi:InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Definition date:2021-06-14
Last modified:2022-06-17
Release date:2022-06-22
Identifier:6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

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PDB entries from 2024-10-09

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