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WET
WET
Name:L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Formula:C10 H11 N O3
SMILES:OC(=O)[CH]1Cc2ccc(O)cc2CN1
InChi:InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
Synonyms:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Definition date:2023-10-03
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
WZR
WZR
Name:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
Formula:C15 H13 N O2
SMILES:Oc1ccc2[CH](CC(=O)Nc2c1)c3ccccc3
InChi:InChI=1S/C15H13NO2/c17-11-6-7-12-13(10-4-2-1-3-5-10)9-15(18)16-14(12)8-11/h1-8,13,17H,9H2,(H,16,18)/t13-/m1/s1
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
VK0
VK0
Name:2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
Formula:C26 H23 N2 O S
SMILES:COc1ccc(cc1)c1ccc2c(c1)C(C=CN2C)=Cc1sc2ccccc2[n+]1C
InChi:InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1
Definition date:2023-09-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium
WZX
WZX
Name:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
Formula:C12 H14 N2 O3
SMILES:CCOC(=O)CN1CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
VKI
VKI
Name:3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
Formula:C45 H55 N6 O7 S2
SMILES:O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1
InChi:InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1
Definition date:2023-09-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
X0H
X0H
Name:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
Formula:C12 H11 N O3
SMILES:COC(=O)CC1=CC(=O)Nc2ccccc12
InChi:InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
X0L
X0L
Name:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
Formula:C16 H14 N2 O2
SMILES:Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1
InChi:InChI=1S/C16H14N2O2/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(19)16(18)20/h2-9H,10H2,1H3,(H,17,19)
Definition date:2023-10-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
VLR
VLR
Name:3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
Formula:C45 H55 N6 O7 S2
SMILES:O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1
InChi:InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1/t36-,40-,44+/m1/s1
Definition date:2023-09-13
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
VN9
VN9
Name:3,4-dihydro-1~{H}-quinolin-2-one
Formula:C9 H9 N O
SMILES:O=C1CCc2ccccc2N1
InChi:InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3,4-dihydro-1~{H}-quinolin-2-one
W6F
W6F
Name:2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
Formula:C39 H51 N6 O6 S2
SMILES:O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4cc(C)ccc43)SCC2N1
InChi:InChI=1S/C39H50N6O6S2/c1-27-11-12-29-28(13-16-44(2)32(29)23-27)24-37-45(31-7-3-4-8-33(31)53-37)25-36(47)41-15-18-50-20-22-51-21-19-49-17-14-40-35(46)10-6-5-9-34-38-30(26-52-34)42-39(48)43-38/h3-4,7-8,11-13,16,23-24,30,34,38H,5-6,9-10,14-15,17-22,25-26H2,1-2H3,(H3-,40,41,42,43,46,47,48)/p+1/t30-,34-,38?/m0/s1
Definition date:2023-09-25
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
UPO
UPO
Name:4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
Formula:C22 H24 N4 O3
SMILES:COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3
InChi:InChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
Definition date:2023-06-14
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
IRE
IRE
Name:Gefitinib
Formula:C22 H24 Cl F N4 O3
SMILES:Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Definition date:2006-05-25
Last modified:2024-03-19
Identifier:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
YQ2
YQ2
Name:2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Formula:C23 H27 N4 O3
SMILES:O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1
InChi:InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1
Definition date:2023-12-08
Last modified:2024-03-15
Release date:2024-03-20
Identifier:9-[(1R)-1-(2-carboxyanilino)ethyl]-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
YQB
YQB
Name:(3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
Formula:C24 H25 N5 O3
SMILES:O=C(O)c1ccccc1NC(C)C1=CC(C)=CN2C1=NC(=C(C#N)C2=O)N1CCCCC1
InChi:InChI=1S/C24H25N5O3/c1-15-12-18(16(2)26-20-9-5-4-8-17(20)24(31)32)22-27-21(28-10-6-3-7-11-28)19(13-25)23(30)29(22)14-15/h4-5,8-9,12,14,16,26H,3,6-7,10-11H2,1-2H3,(H,31,32)/t16-/m1/s1
Definition date:2023-12-08
Last modified:2024-03-15
Release date:2024-03-20
Identifier:2-({(1R)-1-[(5S)-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid
U7X
U7X
Name:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C24 H19 F2 N5 O2
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6
InChi:InChI=1S/C24H19F2N5O2/c1-30-12-15-10-14(4-9-19(15)29-30)18-11-20-22(21(28-27-20)13-2-3-13)31(23(18)32)16-5-7-17(8-6-16)33-24(25)26/h4-13,24H,2-3H2,1H3,(H,27,28)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U96
U96
Name:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C23 H20 N6 O
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6
InChi:InChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
A1H4E
A1H4E
Name:4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Formula:C16 H22 F3 N3 O2
SMILES:C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
Definition date:2024-02-13
Last modified:2024-03-15
Release date:2024-03-20
Identifier:4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one
WRI
WRI
Name:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Formula:C21 H23 N3
SMILES:NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChi:InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
Definition date:2023-10-10
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
WK2
WK2
Name:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
Formula:C20 H21 N3 O
SMILES:Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
InChi:InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
Definition date:2023-10-05
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
XZ0
XZ0
Name:(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
Formula:C22 H27 Cl2 N3 O
SMILES:C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
Definition date:2023-11-14
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
MIQ
MIQ
Name:2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
Formula:C17 H17 N3 O5
SMILES:O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
InChi:InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1
Definition date:2023-08-15
Last modified:2024-03-08
Release date:2024-03-13
Identifier:2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
A1ACI
A1ACI
Name:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
Formula:C27 H33 N5 O4
SMILES:CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
InChi:InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
Definition date:2024-01-12
Last modified:2024-03-08
Release date:2024-03-13
Identifier:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
YQT
YQT
Name:3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline
Formula:C16 H11 N3
SMILES:[nH]1cc(c2ccncc2)c3cc4ccncc4cc13
InChi:InChI=1S/C16H11N3/c1-4-17-5-2-11(1)15-10-19-16-8-13-9-18-6-3-12(13)7-14(15)16/h1-10,19H
Definition date:2023-12-11
Last modified:2024-03-01
Release date:2024-03-06
Identifier:3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline
YB3
YB3
Name:2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
Formula:C21 H21 F N6
SMILES:CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4
InChi:InChI=1S/C21H21FN6/c1-14-12-28-13-16(10-18(22)21(28)24-14)20-23-11-15-9-17(3-4-19(15)25-20)27-7-5-26(2)6-8-27/h3-4,9-13H,5-8H2,1-2H3
Definition date:2023-11-30
Last modified:2024-03-01
Release date:2024-03-06
Identifier:2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
ZR9
ZR9
Name:2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
Formula:C9 H6 N2 O4
SMILES:O=C(O)c1ccc2NC(=O)NC(=O)c2c1
InChi:InChI=1S/C9H6N2O4/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
Definition date:2023-07-03
Last modified:2024-03-01
Release date:2024-03-06
Identifier:2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

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PDB entries from 2024-06-26

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