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A1EKR
A1EKR
Name:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Formula:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
Definition date:2025-01-25
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
A1EMR
A1EMR
Name:6-fluoranyl-8-(methylamino)-N-(pyrimidin-5-ylmethyl)-9H-pyrido[2,3-b]indole-3-carboxamide
Formula:C18 H15 F N6 O
SMILES:CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4
InChi:InChI=1S/C18H15FN6O/c1-20-15-4-12(19)3-13-14-2-11(8-23-17(14)25-16(13)15)18(26)24-7-10-5-21-9-22-6-10/h2-6,8-9,20H,7H2,1H3,(H,23,25)(H,24,26)
Definition date:2025-03-07
Last modified:2025-03-28
Release date:2025-04-02
Identifier:6-fluoranyl-8-(methylamino)-~{N}-(pyrimidin-5-ylmethyl)-9~{H}-pyrido[2,3-b]indole-3-carboxamide
A1IUH
A1IUH
Name:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
Formula:C19 H22 N2 O2
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O
InChi:InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)
Definition date:2024-11-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
A1IUY
A1IUY
Name:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Formula:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
Name:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Formula:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
A1AFU
A1AFU
Name:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
Formula:C20 H24 Br N3 O
SMILES:CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1
InChi:InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
A1AFV
A1AFV
Name:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
Formula:C12 H16 N2
SMILES:CN(C)CCc1c[NH]c2ccccc21
InChi:InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
A1AFX
A1AFX
Name:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
Formula:C22 H28 N2 O3
SMILES:COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC
InChi:InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
A1I4H
A1I4H
Name:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:C14 H20 N6 O4
SMILES:CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
InChi:InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
Definition date:2025-02-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
A1I6V
A1I6V
Name:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
Formula:C13 H16 O3
SMILES:C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
InChi:InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1
Definition date:2025-03-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
A1BMD
A1BMD
Name:2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
Formula:C23 H27 F3 N4 O2
SMILES:FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2
InChi:InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1
Definition date:2024-12-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
A1BME
A1BME
Name:6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
Formula:C26 H29 F3 N4 O2
SMILES:FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C2=CC(=O)N(C=C12)C1CCOCC1
InChi:InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1
Definition date:2024-12-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
A1ATA
A1ATA
Name:(3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Formula:C23 H31 Cl F N7 O3
SMILES:O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C23H31ClFN7O3/c24-17-6-5-16(13-18(17)25)28-20(33)15-3-1-7-31(14-15)23(35)30-11-9-29(10-12-30)21(34)19-4-2-8-32(19)22(26)27/h5-6,13,15,19H,1-4,7-12,14H2,(H3,26,27)(H,28,33)/t15-,19-/m0/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
A1ATE
A1ATE
Name:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:C24 H33 Cl F N7 O4
SMILES:O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
A1ATZ
A1ATZ
Name:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
Formula:C28 H21 Cl N2 O5
SMILES:Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c1ccccc1
InChi:InChI=1S/C28H21ClN2O5/c29-22-12-10-18(17-6-2-1-3-7-17)14-19(22)16-35-24-9-5-4-8-21(24)26(27(32)33)30-20-11-13-25-23(15-20)31-28(34)36-25/h1-15,26,30H,16H2,(H,31,34)(H,32,33)/t26-/m0/s1
Definition date:2024-05-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
A1B04
A1B04
Name:N-[2-(1,3-oxazol-4-yl)ethyl]benzamide
Formula:C12 H12 N2 O2
SMILES:O=C(NCCc1cocn1)c1ccccc1
InChi:InChI=1S/C12H12N2O2/c15-12(10-4-2-1-3-5-10)13-7-6-11-8-16-9-14-11/h1-5,8-9H,6-7H2,(H,13,15)
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-[2-(1,3-oxazol-4-yl)ethyl]benzamide
A1B07
A1B07
Name:N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
Formula:C15 H16 Cl N3 O3
SMILES:COCC(=O)Nc1c(OCc2ncccn2)cc(C)cc1Cl
InChi:InChI=1S/C15H16ClN3O3/c1-10-6-11(16)15(19-14(20)9-21-2)12(7-10)22-8-13-17-4-3-5-18-13/h3-7H,8-9H2,1-2H3,(H,19,20)
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide
A1B08
A1B08
Name:(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
Formula:C16 H22 N4 O3
SMILES:O=C(Nc1cc(ccc1)C(=O)NCC)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C16H22N4O3/c1-2-18-15(22)11-5-3-7-13(9-11)19-16(23)20-8-4-6-12(10-20)14(17)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H2,17,21)(H,18,22)(H,19,23)/t12-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide
A1B09
A1B09
Name:1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
Formula:C13 H17 N O3
SMILES:OC1CCN(C1)C(=O)Cc1ccccc1OC
InChi:InChI=1S/C13H17NO3/c1-17-12-5-3-2-4-10(12)8-13(16)14-7-6-11(15)9-14/h2-5,11,15H,6-9H2,1H3
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
A1B0O
A1B0O
Name:(3S)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-one
Formula:C12 H14 F N O2
SMILES:CN1CCC(Oc2cccc(C)c2F)C1=O
InChi:InChI=1S/C12H14FNO2/c1-8-4-3-5-9(11(8)13)16-10-6-7-14(2)12(10)15/h3-5,10H,6-7H2,1-2H3
Definition date:2025-03-13
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-one
A1B0P
A1B0P
Name:[(2R,3R)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone
Formula:C12 H22 N2 O3 S
SMILES:O=S(C)(=O)N1CCCC(C(=O)N2CCCC2)C1C
InChi:InChI=1S/C12H22N2O3S/c1-10-11(12(15)13-7-3-4-8-13)6-5-9-14(10)18(2,16)17/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
Definition date:2025-03-16
Last modified:2025-03-28
Release date:2025-04-02
Identifier:[(2R,3R)-1-(methanesulfonyl)-2-methylpiperidin-3-yl](pyrrolidin-1-yl)methanone
A1B1A
A1B1A
Name:(3S)-N~1~-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
Formula:C15 H21 N3 O2
SMILES:O=C(NCc1cccc(C)c1)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C15H21N3O2/c1-11-4-2-5-12(8-11)9-17-15(20)18-7-3-6-13(10-18)14(16)19/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H2,16,19)(H,17,20)/t13-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-N~1~-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
A1B1B
A1B1B
Name:(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide
Formula:C15 H19 Cl N2 O3
SMILES:O=C(Cc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C15H19ClN2O3/c1-21-13-6-2-5-12(16)11(13)8-14(19)18-7-3-4-10(9-18)15(17)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,17,20)/t10-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide
A1B1D
A1B1D
Name:(3S)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
Formula:C14 H19 N3 O3
SMILES:O=C(Cc1cnccc1OC)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C14H19N3O3/c1-20-12-4-5-16-8-11(12)7-13(18)17-6-2-3-10(9-17)14(15)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,15,19)/t10-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide
A1B1E
A1B1E
Name:(3S)-1-[(2S)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide
Formula:C14 H19 N3 O3
SMILES:O=C(C(OC)c1cccnc1)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C14H19N3O3/c1-20-12(10-4-2-6-16-8-10)14(19)17-7-3-5-11(9-17)13(15)18/h2,4,6,8,11-12H,3,5,7,9H2,1H3,(H2,15,18)/t11-,12-/m0/s1
Definition date:2025-03-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[(2S)-2-methoxy-2-(pyridin-3-yl)acetyl]piperidine-3-carboxamide

238582

PDB entries from 2025-07-09

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