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A1AU0
A1AU0
Name:(2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
Formula:C19 H23 N O4
SMILES:O=C(O)C(Oc1ccccc1)CNC(=O)C1CC2CCC1C12CC1
InChi:InChI=1S/C19H23NO4/c21-17(14-10-12-6-7-15(14)19(12)8-9-19)20-11-16(18(22)23)24-13-4-2-1-3-5-13/h1-5,12,14-16H,6-11H2,(H,20,21)(H,22,23)/t12-,14?,15-,16+/m0/s1
Definition date:2024-06-12
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
A1AU1
A1AU1
Name:3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
Formula:C15 H9 Cl2 F N2 O3 S
SMILES:Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21
InChi:InChI=1S/C15H9Cl2FN2O3S/c16-8-5-11(17)15(21)14(6-8)24(22,23)20-13-2-1-12(18)10-7-19-4-3-9(10)13/h1-7,20-21H
Definition date:2024-06-12
Last modified:2024-06-14
Release date:2024-06-19
Identifier:3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
A1AU5
A1AU5
Name:N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
Formula:C16 H15 Cl N2 O4 S
SMILES:Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)=O
InChi:InChI=1S/C16H15ClN2O4S/c1-10(20)19-9-8-11-13(5-3-6-14(11)19)18-24(22,23)15-7-2-4-12(17)16(15)21/h2-7,18,21H,8-9H2,1H3
Definition date:2024-06-13
Last modified:2024-06-14
Release date:2024-06-19
Identifier:N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
A1AUT
A1AUT
Name:3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
Formula:C14 H10 Cl2 N2 O3 S2
SMILES:Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1Cl
InChi:InChI=1S/C14H10Cl2N2O3S2/c1-7-17-11-5-9(16)10(6-12(11)22-7)18-23(20,21)13-4-2-3-8(15)14(13)19/h2-6,18-19H,1H3
Definition date:2024-06-10
Last modified:2024-06-14
Release date:2024-06-19
Identifier:3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
A1AUZ
A1AUZ
Name:N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
Formula:C12 H9 Cl N4 O4 S2
SMILES:CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c1)c1nnsc1Cl
InChi:InChI=1S/C12H9ClN4O4S2/c1-6-10(12(18)15-21-6)23(19,20)16-8-4-2-3-7(5-8)9-11(13)22-17-14-9/h2-5,16H,1H3,(H,15,18)
Definition date:2024-06-12
Last modified:2024-06-14
Release date:2024-06-19
Identifier:N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
A1D8M
A1D8M
Name:4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide
Formula:C25 H26 F N3 O5
SMILES:CC[CH](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)c4ccc(C(=O)N[CH](C)CO)c(F)c4
InChi:InChI=1S/C25H26FN3O5/c1-3-21(33-18-9-6-16(7-10-18)22(31)15-4-5-15)25-28-23(29-34-25)17-8-11-19(20(26)12-17)24(32)27-14(2)13-30/h6-12,14-15,21,30H,3-5,13H2,1-2H3,(H,27,32)/t14-,21-/m1/s1
Synonyms:Firuglipel
Definition date:2024-06-04
Last modified:2024-06-14
Release date:2024-06-19
Identifier:4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide
A1D8Y
A1D8Y
Name:5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
Formula:C23 H28 N4 O4 S
SMILES:CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4ccc(cc4)[S](C)(=O)=O
InChi:InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
Synonyms:GSK1292263
Definition date:2024-06-07
Last modified:2024-06-14
Release date:2024-06-19
Identifier:5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
A1H0J
A1H0J
Name:(1~{R})-1-(4-iodophenyl)ethanamine
Formula:C8 H10 I N
SMILES:C[CH](N)c1ccc(I)cc1
InChi:InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
Definition date:2023-12-15
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(1~{R})-1-(4-iodophenyl)ethanamine
A1H0N
A1H0N
Name:(1~{R})-1-(4-bromophenyl)ethanamine
Formula:C8 H10 Br N
SMILES:C[CH](N)c1ccc(Br)cc1
InChi:InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
Definition date:2023-12-15
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(1~{R})-1-(4-bromophenyl)ethanamine
A1H1S
A1H1S
Name:2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Formula:C17 H12 N6 O S
SMILES:Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
InChi:InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
Definition date:2024-01-03
Last modified:2024-06-14
Release date:2024-06-19
Identifier:2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
A1AEU
A1AEU
Name:1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
Formula:C20 H25 F3 N2 O2
SMILES:FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1
InChi:InChI=1S/C20H25F3N2O2/c1-24-17-3-2-15(20(21,22)23)12-16(17)18(26)19(24)6-8-25(9-7-19)13-14-4-10-27-11-5-14/h2-3,12,14H,4-11,13H2,1H3
Definition date:2024-02-15
Last modified:2024-06-14
Release date:2024-06-19
Identifier:1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
A1AEV
A1AEV
Name:1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:C21 H26 F3 N3 O3
SMILES:FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2CCOCC2)N(C)C1=O
InChi:InChI=1S/C21H26F3N3O3/c1-25-19(29)27(17-4-2-16(3-5-17)21(22,23)24)18(28)20(25)8-10-26(11-9-20)14-15-6-12-30-13-7-15/h2-5,15H,6-14H2,1H3
Definition date:2024-02-15
Last modified:2024-06-14
Release date:2024-06-19
Identifier:1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
A1AFC
A1AFC
Name:2,4,5-trimethyl-1,3-thiazole
Formula:C6 H9 N S
SMILES:Cc1sc(C)nc1C
InChi:InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
Definition date:2024-02-22
Last modified:2024-06-14
Release date:2024-06-19
Identifier:2,4,5-trimethyl-1,3-thiazole
LRL
LRL
Name:~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
Formula:C25 H24 N4 O2 S
SMILES:O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
InChi:InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1
Definition date:2022-07-11
Last modified:2024-06-14
Release date:2024-06-19
Identifier:~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
I1R
I1R
Name:4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
Formula:C29 H28 Cl F N4 O2
SMILES:Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
InChi:InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1
Definition date:2023-07-25
Last modified:2024-06-14
Release date:2024-06-19
Identifier:4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
NI4
NI4
Name:(5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
Formula:C22 H23 N3 O2
SMILES:CN(CCO)c1ccc(cc1)C=C2N=C(C=Cc3ccccc3)N(C)C2=O
InChi:InChI=1S/C22H23N3O2/c1-24(14-15-26)19-11-8-18(9-12-19)16-20-22(27)25(2)21(23-20)13-10-17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3/b13-10+,20-16-
Definition date:2023-01-17
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
NJL
NJL
Name:(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
Formula:C19 H14 F2 N2 O3
SMILES:CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(O)cc3
InChi:InChI=1S/C19H14F2N2O3/c1-23-17(7-4-11-2-5-13(24)6-3-11)22-16(19(23)26)10-12-8-14(20)18(25)15(21)9-12/h2-10,24-25H,1H3/b7-4+,16-10-
Definition date:2023-01-17
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
7IO
7IO
Name:6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
Formula:C26 H22 N4 O
SMILES:C1CN(CCN1)c2ccc(cc2)c3cnc4c(occ4c5ccnc6ccccc56)c3
InChi:InChI=1S/C26H22N4O/c1-2-4-24-22(3-1)21(9-10-28-24)23-17-31-25-15-19(16-29-26(23)25)18-5-7-20(8-6-18)30-13-11-27-12-14-30/h1-10,15-17,27H,11-14H2
Definition date:2023-07-12
Last modified:2024-06-14
Release date:2024-06-19
Identifier:6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
A1IA6
A1IA6
Name:2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
Formula:C15 H10 N2 O4
SMILES:OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2
InChi:InChI=1S/C15H10N2O4/c18-12-11(15(20)21)16-13(17-14(12)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,18H,(H,20,21)(H,16,17,19)
Definition date:2024-05-10
Last modified:2024-06-14
Release date:2024-06-19
Identifier:2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid
A1IBM
A1IBM
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:C34 H56 O4
SMILES:CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
InChi:InChI=1S/C34H56O4/c1-22-24(19-26(35)21-31(22)36)12-11-23-9-7-17-34(6)29(23)13-14-30(34)27(10-8-16-32(2,3)37)28-20-25(28)15-18-33(4,5)38/h11-12,25-31,35-38H,1,7-10,13-21H2,2-6H3/b23-11+,24-12-/t25-,26+,27+,28-,29+,30-,31+,34+/m1/s1
Definition date:2024-05-14
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
A1L16
A1L16
Name:(5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol
Formula:C15 H15 N O
SMILES:CC(C)[C]1(O)c2ccccc2c3ncccc13
InChi:InChI=1S/C15H15NO/c1-10(2)15(17)12-7-4-3-6-11(12)14-13(15)8-5-9-16-14/h3-10,17H,1-2H3/t15-/m1/s1
Definition date:2024-05-29
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol
A1L17
A1L17
Name:methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate
Formula:C16 H11 F3 O3
SMILES:COC(=O)c1cccc2c1c3ccccc3[C]2(O)C(F)(F)F
InChi:InChI=1S/C16H11F3O3/c1-22-14(20)10-6-4-8-12-13(10)9-5-2-3-7-11(9)15(12,21)16(17,18)19/h2-8,21H,1H3/t15-/m1/s1
Definition date:2024-05-29
Last modified:2024-06-14
Release date:2024-06-19
Identifier:methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate
O00
O00
Name:(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
Formula:C19 H14 F2 N2 O2
SMILES:CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccccc3
InChi:InChI=1S/C19H14F2N2O2/c1-23-17(8-7-12-5-3-2-4-6-12)22-16(19(23)25)11-13-9-14(20)18(24)15(21)10-13/h2-11,24H,1H3/b8-7+,16-11-
Definition date:2023-01-20
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
O2I
O2I
Name:4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
Formula:C20 H13 F2 N3 O2
SMILES:CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N
InChi:InChI=1S/C20H13F2N3O2/c1-25-18(7-6-12-2-4-13(11-23)5-3-12)24-17(20(25)27)10-14-8-15(21)19(26)16(22)9-14/h2-10,26H,1H3/b7-6+,17-10-
Definition date:2023-01-20
Last modified:2024-06-14
Release date:2024-06-19
Identifier:4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
4UH
4UH
Name: Amphotericin B
Formula:C47 H73 N O17
SMILES:O=C(O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2
InChi:InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
Synonyms:(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Definition date:2021-07-14
Last modified:2024-06-11
Release date:2022-03-09
Identifier:(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

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PDB entries from 2024-07-10

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