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U26
U26
Name:(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
Formula:C19 H14 F N3 O2
SMILES:Fc1ccc(CN2CC(=O)N(C2=O)c2cncc3ccccc32)cc1
InChi:InChI=1S/C19H14FN3O2/c20-15-7-5-13(6-8-15)11-22-12-18(24)23(19(22)25)17-10-21-9-14-3-1-2-4-16(14)17/h1-10H,11-12H2
Definition date:2022-08-02
Last modified:2023-06-23
Release date:2023-06-28
Identifier:(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
U2B
U2B
Name:(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
Formula:C20 H15 N3 O2
SMILES:O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21
InChi:InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1
Definition date:2022-08-02
Last modified:2023-06-23
Release date:2023-06-28
Identifier:(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
U2I
U2I
Name:(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
Formula:C20 H19 N3 O2
SMILES:O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC(C)C1
InChi:InChI=1S/C20H19N3O2/c1-14-12-23(13-16-7-3-5-9-19(16)25-14)20(24)22-18-11-21-10-15-6-2-4-8-17(15)18/h2-11,14H,12-13H2,1H3,(H,22,24)/t14-/m0/s1
Definition date:2022-08-02
Last modified:2023-06-23
Release date:2023-06-28
Identifier:(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
UI0
UI0
Name:(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
Formula:C40 H46 F N5 O8
SMILES:CC(COC(=O)Nc1cc2ccccc2cn1)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC=C
InChi:InChI=1S/C40H46FN5O8/c1-4-9-27-14-15-35(48)42-16-7-10-25(2)18-31(47)20-30(41)21-36-44-32(24-52-36)38(49)46-17-8-13-33(46)39(50)54-37(27)26(3)23-53-40(51)45-34-19-28-11-5-6-12-29(28)22-43-34/h4-7,10-12,14-15,18-19,22,24,26-27,30-31,33,37,47H,1,8-9,13,16-17,20-21,23H2,2-3H3,(H,42,48)(H,43,45,51)/b10-7+,15-14+,25-18+/t26-,27-,30-,31-,33-,37-/m1/s1
Definition date:2022-08-18
Last modified:2023-06-23
Release date:2023-06-28
Identifier:(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
KZ0
KZ0
Name:2,4,6-tris(chloromethyl)-1,3,5-triazine
Formula:C6 H6 Cl3 N3
SMILES:ClCc1nc(CCl)nc(CCl)n1
InChi:InChI=1S/C6H6Cl3N3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h1-3H2
Synonyms:Chemical crosslinker
Definition date:2022-06-08
Last modified:2023-06-23
Release date:2023-06-28
Identifier:2,4,6-tris(chloromethyl)-1,3,5-triazine
USL
USL
Name:3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
Formula:C23 H24 F N3 O9
SMILES:O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O
InChi:InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1
Definition date:2022-08-24
Last modified:2023-06-16
Release date:2023-06-21
Identifier:3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
WA4
WA4
Name:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
Formula:C11 H5 F6 N O S2
SMILES:FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O
InChi:InChI=1S/C11H5F6NOS2/c12-10(13,14)20-6-4-7(21-11(15,16)17)9(19)8-5(6)2-1-3-18-8/h1-4,19H
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
WDE
WDE
Name:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
Formula:C18 H16 N2 O3 S
SMILES:O=C(O)CCSC(Nc1ccccc1)=C1/c2ccccc2NC1=O
InChi:InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+
Definition date:2023-05-12
Last modified:2023-06-09
Release date:2023-06-14
Identifier:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
WE6
WE6
Name:1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
Formula:C19 H22 N4 O4 S
SMILES:O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
InChi:InChI=1S/C19H22N4O4S/c24-18(25)12-5-3-9-23(12)19(26)21-17-14(11-4-1-2-6-13(11)28-17)16-20-15(22-27-16)10-7-8-10/h10,12H,1-9H2,(H,21,26)(H,24,25)/t12-/m1/s1
Definition date:2023-05-12
Last modified:2023-06-09
Release date:2023-06-14
Identifier:1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
VJ3
VJ3
Name:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
Formula:C18 H18 N2 O3
SMILES:OC(=O)C1CCCN1C(=O)Nc1ccccc1c1ccccc1
InChi:InChI=1S/C18H18N2O3/c21-17(22)16-11-6-12-20(16)18(23)19-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,19,23)(H,21,22)/t16-/m0/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
UOF
UOF
Name:1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
Formula:C18 H16 Cl2 N2 O3
SMILES:OC(=O)C1CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1c1ccccc1
InChi:InChI=1S/C18H16Cl2N2O3/c19-12-9-13(20)16(11-5-2-1-3-6-11)14(10-12)21-18(25)22-8-4-7-15(22)17(23)24/h1-3,5-6,9-10,15H,4,7-8H2,(H,21,25)(H,23,24)/t15-/m1/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
WHR
WHR
Name:6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
Formula:C18 H13 Cl2 N O2
SMILES:Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O
InChi:InChI=1S/C18H13Cl2NO2/c1-10-17(18(22)23)14(8-11-4-2-3-5-15(11)20)13-9-12(19)6-7-16(13)21-10/h2-7,9H,8H2,1H3,(H,22,23)
Definition date:2023-05-12
Last modified:2023-06-09
Release date:2023-06-14
Identifier:6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid
VLQ
VLQ
Name:6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
Formula:C19 H16 Cl N O2
SMILES:O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1
InChi:InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23)
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
VM3
VM3
Name:5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline
Formula:C20 H15 Cl N2
SMILES:Clc1ccc(cc1)C2(CC2)c3cc4ccccc4c5nccn35
InChi:InChI=1S/C20H15ClN2/c21-16-7-5-15(6-8-16)20(9-10-20)18-13-14-3-1-2-4-17(14)19-22-11-12-23(18)19/h1-8,11-13H,9-10H2
Definition date:2023-03-20
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline
VM8
VM8
Name:5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline
Formula:C21 H20 N2
SMILES:CC(C)(Cc1ccccc1)c2cc3ccccc3c4nccn24
InChi:InChI=1S/C21H20N2/c1-21(2,15-16-8-4-3-5-9-16)19-14-17-10-6-7-11-18(17)20-22-12-13-23(19)20/h3-14H,15H2,1-2H3
Definition date:2023-03-20
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline
WJU
WJU
Name:(5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:C22 H19 Cl N4 O2
SMILES:O=C1NN=C(O1)c1c(nc2ccc(Cl)cc2c1c1ccccc1)N1CCCCC1
InChi:InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one
VMZ
VMZ
Name:1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone
Formula:C27 H33 Cl N6 O
SMILES:CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
InChi:InChI=1S/C27H33ClN6O/c1-19(35)33-14-16-34(17-15-33)22-8-9-23-24(18-22)31-26(32-25(23)30-13-12-29)27(10-2-3-11-27)20-4-6-21(28)7-5-20/h4-9,18H,2-3,10-17,29H2,1H3,(H,30,31,32)
Definition date:2023-03-20
Last modified:2023-06-09
Release date:2023-06-14
Identifier:1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone
VN5
VN5
Name:~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine
Formula:C25 H32 N6 O
SMILES:COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3)N5CCN(C)CC5
InChi:InChI=1S/C25H32N6O/c1-30-13-15-31(16-14-30)19-5-8-21-22(17-19)28-24(29-23(21)27-12-11-26)25(9-10-25)18-3-6-20(32-2)7-4-18/h3-8,17H,9-16,26H2,1-2H3,(H,27,28,29)
Definition date:2023-03-20
Last modified:2023-06-09
Release date:2023-06-14
Identifier:~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine
WLN
WLN
Name:5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
Formula:C16 H18 Cl N3 O3
SMILES:Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1CCOCC1
InChi:InChI=1S/C16H18ClN3O3/c1-19-15(21)13(10-11-3-2-4-12(17)9-11)14(18-16(19)22)20-5-7-23-8-6-20/h2-4,9,21H,5-8,10H2,1H3
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
WLX
WLX
Name:isoquinolin-3-amine
Formula:C9 H8 N2
SMILES:Nc1cc2ccccc2cn1
InChi:InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:isoquinolin-3-amine
WM5
WM5
Name:2-(2-methoxyanilino)benzoic acid
Formula:C14 H13 N O3
SMILES:COc1ccccc1Nc1ccccc1C(=O)O
InChi:InChI=1S/C14H13NO3/c1-18-13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h2-9,15H,1H3,(H,16,17)
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-(2-methoxyanilino)benzoic acid
WML
WML
Name:(3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
Formula:C16 H20 Br N O3
SMILES:O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC
InChi:InChI=1S/C16H20BrNO3/c1-2-3-4-5-6-11-14(16(20)21)12-9-10(17)7-8-13(12)18-15(11)19/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1
Definition date:2023-05-15
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
W90
W90
Name:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
Formula:C13 H15 Cl2 N O3
SMILES:Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
InChi:InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
KW6
KW6
Name:(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:C22 H19 N5 O4
SMILES:Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
InChi:InChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
Definition date:2022-06-07
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
LE5
LE5
Name:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:C18 H14 Cl N5 O
SMILES:Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
InChi:InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
Definition date:2023-05-05
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

224931

PDB entries from 2024-09-11

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